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

C11H9N3 — CID 39231356

IUPAC3-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cccc(C#N)c2)cn1
InChIInChI=1S/C11H9N3/c1-14-8-11(7-13-14)10-4-2-3-9(5-10)6-12/h2-5,7-8H,1H3
InChIKeyWJVYDXNVNAHQDS-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.96
Rot. Bonds1

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

3-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 39231356) has the molecular formula C11H9N3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)benzonitrile
PubChem CID39231356
Molecular FormulaC11H9N3
Molecular Weight183.21 g/mol
Exact Mass183.08
IUPAC Name3-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cccc(C#N)c2)cn1
InChIInChI=1S/C11H9N3/c1-14-8-11(7-13-14)10-4-2-3-9(5-10)6-12/h2-5,7-8H,1H3
InChIKeyWJVYDXNVNAHQDS-UHFFFAOYSA-N
XLogP1.96
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)benzonitrile?
The IUPAC name of 3-(1-methylpyrazol-4-yl)benzonitrile (CID 39231356) is 3-(1-methylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)benzonitrile is Cn1cc(-c2cccc(C#N)c2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)benzonitrile?
The InChIKey is WJVYDXNVNAHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3/c1-14-8-11(7-13-14)10-4-2-3-9(5-10)6-12/h2-5,7-8H,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)benzonitrile?
3-(1-methylpyrazol-4-yl)benzonitrile has a molecular weight of 183.21 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 39231356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).