4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile

C17H12ClN3 — CID 168964782

IUPAC4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile
SMILESCn1ccc(-c2cc(-c3ccc(Cl)cc3)ccc2C#N)n1
InChIInChI=1S/C17H12ClN3/c1-21-9-8-17(20-21)16-10-13(2-3-14(16)11-19)12-4-6-15(18)7-5-12/h2-10H,1H3
InChIKeyFHYMCLORPRGYRZ-UHFFFAOYSA-N
MW293.76 g/mol
LogP4.28
Rot. Bonds2

About 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile

4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile (PubChem CID 168964782) has the molecular formula C17H12ClN3 and a molecular weight of 293.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile
PubChem CID168964782
Molecular FormulaC17H12ClN3
Molecular Weight293.76 g/mol
Exact Mass293.07
IUPAC Name4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile
SMILESCn1ccc(-c2cc(-c3ccc(Cl)cc3)ccc2C#N)n1
InChIInChI=1S/C17H12ClN3/c1-21-9-8-17(20-21)16-10-13(2-3-14(16)11-19)12-4-6-15(18)7-5-12/h2-10H,1H3
InChIKeyFHYMCLORPRGYRZ-UHFFFAOYSA-N
XLogP4.28
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile (CID 168964782) is 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile is Cn1ccc(-c2cc(-c3ccc(Cl)cc3)ccc2C#N)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile?
The InChIKey is FHYMCLORPRGYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3/c1-21-9-8-17(20-21)16-10-13(2-3-14(16)11-19)12-4-6-15(18)7-5-12/h2-10H,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile?
4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile has a molecular weight of 293.76 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(1-methylpyrazol-3-yl)benzonitrile is sourced from PubChem (CID 168964782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).