Pharmaceutical impurity

Isopyrazam Impurity 1

Isopyrazam Impurity 1 is listed in the pharmaceutical impurity collection under CAS 81328-51-0. Its represented structure has formula C8H14N2 and a calculated molecular weight of 138.21 g/mol.

2D chemical structure

Chemical identity

Catalog name: Isopyrazam Impurity 1
Common name: Isopyrazam Impurity 1
Chemical name: 3,5-dimethyl-4-propyl-1H-pyrazole
CAS: 81328-51-0
SMILES: CCCc1c(C)n[nH]c1C
InChI: InChI=1S/C8H14N2/c1-4-5-8-6(2)9-10-7(8)3/h4-5H2,1-3H3,(H,9,10)
InChIKey: CBPLVEKPBMMCPF-UHFFFAOYSA-N
Associated API: Isopyrazam

Record ID: Af8fe27e41c87

Computed properties

C8H14N2 Molecular formula

138.214 g/molMolecular weight

138.1157 DaMonoisotopic exact mass

28.68 Å²Topological polar surface area

1.979 Calculated LogP (Wildman–Crippen)

42.0567 cm³/molMolar refractivity (Wildman–Crippen)

1 countHydrogen-bond acceptors

1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	138.214	4.27
Calculated LogP (Wildman–Crippen)	1.979	42.27
Topological polar surface area	28.68	12.04
Hydrogen-bond acceptors	1	4.43
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C8H14N2	dimensionless
Molecular weight	138.214	g/mol
Monoisotopic exact mass	138.1157	Da
Topological polar surface area	28.68	Å²
Calculated LogP (Wildman–Crippen)	1.979	dimensionless
Molar refractivity (Wildman–Crippen)	42.0567	cm³/mol
Hydrogen-bond acceptors	1	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	10	count
Heteroatoms	2	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.625	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	61.6534	Å²
Valence electrons	56	count
Radical electrons	0	count
Bertz complexity	193.5322	index
Balaban J	2.8702	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Isopyrazam Impurity 1

Qualification and safety assessment of Isopyrazam Impurity 1

Explore toxicological qualification of Isopyrazam Impurity 1 and ICH M7 mutagenic impurity assessment of Isopyrazam Impurity 1 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Isopyrazam Impurity 1 and acceptable intake and limit justification for Isopyrazam Impurity 1. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Isopyrazam Impurity 1

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