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

C13H13N3O — CID 82115258

IUPAC3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2cnn(CCC#N)c2)cc1
InChIInChI=1S/C13H13N3O/c1-17-13-5-3-11(4-6-13)12-9-15-16(10-12)8-2-7-14/h3-6,9-10H,2,8H2,1H3
InChIKeyRNLRREIPOAASPS-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.47
Rot. Bonds4

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

3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile (PubChem CID 82115258) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
PubChem CID82115258
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2cnn(CCC#N)c2)cc1
InChIInChI=1S/C13H13N3O/c1-17-13-5-3-11(4-6-13)12-9-15-16(10-12)8-2-7-14/h3-6,9-10H,2,8H2,1H3
InChIKeyRNLRREIPOAASPS-UHFFFAOYSA-N
XLogP2.47
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile (CID 82115258) is 3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile is COc1ccc(-c2cnn(CCC#N)c2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is RNLRREIPOAASPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-17-13-5-3-11(4-6-13)12-9-15-16(10-12)8-2-7-14/h3-6,9-10H,2,8H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 227.27 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 82115258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).