4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile

C20H19N3O — CID 136603806

IUPAC4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile
SMILESCn1nc(-c2ccccc2O)c(CCCC#N)c1-c1ccccc1
InChIInChI=1S/C20H19N3O/c1-23-20(15-9-3-2-4-10-15)17(12-7-8-14-21)19(22-23)16-11-5-6-13-18(16)24/h2-6,9-11,13,24H,7-8,12H2,1H3
InChIKeySNFIMTYDJLMLSW-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.31
Rot. Bonds5

About 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile

4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile (PubChem CID 136603806) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile
PubChem CID136603806
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile
SMILESCn1nc(-c2ccccc2O)c(CCCC#N)c1-c1ccccc1
InChIInChI=1S/C20H19N3O/c1-23-20(15-9-3-2-4-10-15)17(12-7-8-14-21)19(22-23)16-11-5-6-13-18(16)24/h2-6,9-11,13,24H,7-8,12H2,1H3
InChIKeySNFIMTYDJLMLSW-UHFFFAOYSA-N
XLogP4.31
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile?
The IUPAC name of 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile (CID 136603806) is 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile.
What is the SMILES notation for 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile?
The canonical SMILES for 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile is Cn1nc(-c2ccccc2O)c(CCCC#N)c1-c1ccccc1.
What is the InChIKey of 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile?
The InChIKey is SNFIMTYDJLMLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-23-20(15-9-3-2-4-10-15)17(12-7-8-14-21)19(22-23)16-11-5-6-13-18(16)24/h2-6,9-11,13,24H,7-8,12H2,1H3.
What are the key properties of 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile?
4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile has a molecular weight of 317.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyphenyl)-1-methyl-5-phenylpyrazol-4-yl]butanenitrile is sourced from PubChem (CID 136603806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).