2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile

C18H14ClN3 — CID 20542746

IUPAC2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
SMILESCc1ccc(-n2cc(CC#N)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H14ClN3/c1-13-2-8-17(9-3-13)22-12-15(10-11-20)18(21-22)14-4-6-16(19)7-5-14/h2-9,12H,10H2,1H3
InChIKeyYBNHPWGUKQXQMR-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.57
Rot. Bonds3

About 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile

2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile (PubChem CID 20542746) has the molecular formula C18H14ClN3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
PubChem CID20542746
Molecular FormulaC18H14ClN3
Molecular Weight307.78 g/mol
Exact Mass307.09
IUPAC Name2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
SMILESCc1ccc(-n2cc(CC#N)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H14ClN3/c1-13-2-8-17(9-3-13)22-12-15(10-11-20)18(21-22)14-4-6-16(19)7-5-14/h2-9,12H,10H2,1H3
InChIKeyYBNHPWGUKQXQMR-UHFFFAOYSA-N
XLogP4.57
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile (CID 20542746) is 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile is Cc1ccc(-n2cc(CC#N)c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile?
The InChIKey is YBNHPWGUKQXQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3/c1-13-2-8-17(9-3-13)22-12-15(10-11-20)18(21-22)14-4-6-16(19)7-5-14/h2-9,12H,10H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile?
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile has a molecular weight of 307.78 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 20542746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).