5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile

C17H11Cl2N3 — CID 82220158

IUPAC5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile
SMILESCc1cc(-c2cc(C#N)nn2-c2cccc(Cl)c2)ccc1Cl
InChIInChI=1S/C17H11Cl2N3/c1-11-7-12(5-6-16(11)19)17-9-14(10-20)21-22(17)15-4-2-3-13(18)8-15/h2-9H,1H3
InChIKeyQMNHPUSULKIHKI-UHFFFAOYSA-N
MW328.20 g/mol
LogP5.03
Rot. Bonds2

About 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile

5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile (PubChem CID 82220158) has the molecular formula C17H11Cl2N3 and a molecular weight of 328.20 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile
PubChem CID82220158
Molecular FormulaC17H11Cl2N3
Molecular Weight328.20 g/mol
Exact Mass327.03
IUPAC Name5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile
SMILESCc1cc(-c2cc(C#N)nn2-c2cccc(Cl)c2)ccc1Cl
InChIInChI=1S/C17H11Cl2N3/c1-11-7-12(5-6-16(11)19)17-9-14(10-20)21-22(17)15-4-2-3-13(18)8-15/h2-9H,1H3
InChIKeyQMNHPUSULKIHKI-UHFFFAOYSA-N
XLogP5.03
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.20
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile (CID 82220158) is 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile is Cc1cc(-c2cc(C#N)nn2-c2cccc(Cl)c2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is QMNHPUSULKIHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3/c1-11-7-12(5-6-16(11)19)17-9-14(10-20)21-22(17)15-4-2-3-13(18)8-15/h2-9H,1H3.
What are the key properties of 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile?
5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 328.20 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 82220158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).