1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile

C11H8ClN3O — CID 116818289

IUPAC1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile
SMILESCOc1ccc(-n2ccc(C#N)n2)cc1Cl
InChIInChI=1S/C11H8ClN3O/c1-16-11-3-2-9(6-10(11)12)15-5-4-8(7-13)14-15/h2-6H,1H3
InChIKeyUVXQQWMEBJBOIA-UHFFFAOYSA-N
MW233.66 g/mol
LogP2.41
Rot. Bonds2

About 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile

1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile (PubChem CID 116818289) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile
PubChem CID116818289
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile
SMILESCOc1ccc(-n2ccc(C#N)n2)cc1Cl
InChIInChI=1S/C11H8ClN3O/c1-16-11-3-2-9(6-10(11)12)15-5-4-8(7-13)14-15/h2-6H,1H3
InChIKeyUVXQQWMEBJBOIA-UHFFFAOYSA-N
XLogP2.41
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile (CID 116818289) is 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile is COc1ccc(-n2ccc(C#N)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile?
The InChIKey is UVXQQWMEBJBOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c1-16-11-3-2-9(6-10(11)12)15-5-4-8(7-13)14-15/h2-6H,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile?
1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile has a molecular weight of 233.66 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 116818289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).