3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile

C13H12ClN3O — CID 82121835

IUPAC3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2cnn(CCC#N)c2)cc1Cl
InChIInChI=1S/C13H12ClN3O/c1-18-13-4-3-10(7-12(13)14)11-8-16-17(9-11)6-2-5-15/h3-4,7-9H,2,6H2,1H3
InChIKeyRTAHSZIBCNOSQL-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.13
Rot. Bonds4

About 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile

3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile (PubChem CID 82121835) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile
PubChem CID82121835
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2cnn(CCC#N)c2)cc1Cl
InChIInChI=1S/C13H12ClN3O/c1-18-13-4-3-10(7-12(13)14)11-8-16-17(9-11)6-2-5-15/h3-4,7-9H,2,6H2,1H3
InChIKeyRTAHSZIBCNOSQL-UHFFFAOYSA-N
XLogP3.13
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
CID 82115258
3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile
CID 79016874
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
2-[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methoxyphenyl]acetonitrile
CID 175670329
2-[4-[3-(cyanomethyl)-4-methoxyphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670326
4-[1-(cyanomethyl)pyrazol-4-yl]-2-methoxybenzamide
CID 167809005
3-[4-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]propan-1-amine
CID 94277704
2-chloro-5-(1-propylpyrazol-4-yl)phenol
CID 83130316
3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile
CID 614394
(2S)-6-[1-(2-cyanoethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylic acid
CID 118080327
3-methoxy-4-[1-(2-methoxyethyl)pyrazol-4-yl]benzonitrile
CID 172914750
2-chloro-1-methoxy-4-(4-methoxyphenyl)benzene
CID 58270167

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile (CID 82121835) is 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile is COc1ccc(-c2cnn(CCC#N)c2)cc1Cl.
What is the InChIKey of 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is RTAHSZIBCNOSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-18-13-4-3-10(7-12(13)14)11-8-16-17(9-11)6-2-5-15/h3-4,7-9H,2,6H2,1H3.
What are the key properties of 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 261.71 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 82121835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).