4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile

C11H8ClN3 — CID 66020964

IUPAC4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile
SMILESCc1cc(Cl)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C11H8ClN3/c1-8-6-11(12)15(14-8)10-4-2-9(7-13)3-5-10/h2-6H,1H3
InChIKeyTWJYQPGOHHDPKU-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.71
Rot. Bonds1

About 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile

4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile (PubChem CID 66020964) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile
PubChem CID66020964
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile
SMILESCc1cc(Cl)n(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C11H8ClN3/c1-8-6-11(12)15(14-8)10-4-2-9(7-13)3-5-10/h2-6H,1H3
InChIKeyTWJYQPGOHHDPKU-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile (CID 66020964) is 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile is Cc1cc(Cl)n(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile?
The InChIKey is TWJYQPGOHHDPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c1-8-6-11(12)15(14-8)10-4-2-9(7-13)3-5-10/h2-6H,1H3.
What are the key properties of 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile?
4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile has a molecular weight of 217.66 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 66020964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).