2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile

C11H8ClN3 — CID 11790641

IUPAC2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile
SMILESN#CCc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H8ClN3/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)14-15-11/h1-4,7H,5H2,(H,14,15)
InChIKeyZWKKHRLWUFOSPA-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.80
Rot. Bonds2

About 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile

2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile (PubChem CID 11790641) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile
PubChem CID11790641
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile
SMILESN#CCc1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C11H8ClN3/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)14-15-11/h1-4,7H,5H2,(H,14,15)
InChIKeyZWKKHRLWUFOSPA-UHFFFAOYSA-N
XLogP2.80
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile (CID 11790641) is 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile is N#CCc1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile?
The InChIKey is ZWKKHRLWUFOSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)14-15-11/h1-4,7H,5H2,(H,14,15).
What are the key properties of 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile?
2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile has a molecular weight of 217.66 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetonitrile is sourced from PubChem (CID 11790641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).