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

C18H14ClN3O — CID 86200541

IUPAC2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
SMILESCOc1ccc(-c2cc(CC#N)n(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H14ClN3O/c1-23-17-8-2-13(3-9-17)18-12-16(10-11-20)22(21-18)15-6-4-14(19)5-7-15/h2-9,12H,10H2,1H3
InChIKeyMXUXXQGRSIPECX-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.27
Rot. Bonds4

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

2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile (PubChem CID 86200541) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
PubChem CID86200541
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile
SMILESCOc1ccc(-c2cc(CC#N)n(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H14ClN3O/c1-23-17-8-2-13(3-9-17)18-12-16(10-11-20)22(21-18)15-6-4-14(19)5-7-15/h2-9,12H,10H2,1H3
InChIKeyMXUXXQGRSIPECX-UHFFFAOYSA-N
XLogP4.27
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile (CID 86200541) is 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile is COc1ccc(-c2cc(CC#N)n(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile?
The InChIKey is MXUXXQGRSIPECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c1-23-17-8-2-13(3-9-17)18-12-16(10-11-20)22(21-18)15-6-4-14(19)5-7-15/h2-9,12H,10H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile?
2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile has a molecular weight of 323.78 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile is sourced from PubChem (CID 86200541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).