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

C11H8ClN3 — CID 134414375

IUPAC2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile
SMILESCn1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C11H8ClN3/c1-15-5-4-11(14-15)8-2-3-9(7-13)10(12)6-8/h2-6H,1H3
InChIKeyVNDROSNKDFPROJ-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.61
Rot. Bonds1

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

2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile (PubChem CID 134414375) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile
PubChem CID134414375
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile
SMILESCn1ccc(-c2ccc(C#N)c(Cl)c2)n1
InChIInChI=1S/C11H8ClN3/c1-15-5-4-11(14-15)8-2-3-9(7-13)10(12)6-8/h2-6H,1H3
InChIKeyVNDROSNKDFPROJ-UHFFFAOYSA-N
XLogP2.61
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile (CID 134414375) is 2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile is Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile?
The InChIKey is VNDROSNKDFPROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c1-15-5-4-11(14-15)8-2-3-9(7-13)10(12)6-8/h2-6H,1H3.
What are the key properties of 2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile?
2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile has a molecular weight of 217.66 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methylpyrazol-3-yl)benzonitrile is sourced from PubChem (CID 134414375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).