2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile

C11H8ClN3 — CID 105471879

IUPAC2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C11H8ClN3/c12-10-1-3-11(4-2-10)15-8-9(5-6-13)7-14-15/h1-4,7-8H,5H2
InChIKeyXYRJPNDNLQOHSE-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.59
Rot. Bonds2

About 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile

2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile (PubChem CID 105471879) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile
PubChem CID105471879
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C11H8ClN3/c12-10-1-3-11(4-2-10)15-8-9(5-6-13)7-14-15/h1-4,7-8H,5H2
InChIKeyXYRJPNDNLQOHSE-UHFFFAOYSA-N
XLogP2.59
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile (CID 105471879) is 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile is N#CCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile?
The InChIKey is XYRJPNDNLQOHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c12-10-1-3-11(4-2-10)15-8-9(5-6-13)7-14-15/h1-4,7-8H,5H2.
What are the key properties of 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile?
2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile has a molecular weight of 217.66 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 105471879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).