2-(3,5-dimethylpyrazol-1-yl)benzonitrile

C12H11N3 — CID 2804987

IUPAC2-(3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1cc(C)n(-c2ccccc2C#N)n1
InChIInChI=1S/C12H11N3/c1-9-7-10(2)15(14-9)12-6-4-3-5-11(12)8-13/h3-7H,1-2H3
InChIKeyNLASKPKNIAXNMH-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.36
Rot. Bonds1

About 2-(3,5-dimethylpyrazol-1-yl)benzonitrile

2-(3,5-dimethylpyrazol-1-yl)benzonitrile (PubChem CID 2804987) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)benzonitrile
PubChem CID2804987
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1cc(C)n(-c2ccccc2C#N)n1
InChIInChI=1S/C12H11N3/c1-9-7-10(2)15(14-9)12-6-4-3-5-11(12)8-13/h3-7H,1-2H3
InChIKeyNLASKPKNIAXNMH-UHFFFAOYSA-N
XLogP2.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)benzonitrile?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)benzonitrile (CID 2804987) is 2-(3,5-dimethylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)benzonitrile is Cc1cc(C)n(-c2ccccc2C#N)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)benzonitrile?
The InChIKey is NLASKPKNIAXNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c1-9-7-10(2)15(14-9)12-6-4-3-5-11(12)8-13/h3-7H,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)benzonitrile?
2-(3,5-dimethylpyrazol-1-yl)benzonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 2804987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).