4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

C21H19N3O — CID 143769944

IUPAC4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
SMILESC=C(O)c1ccc(Cn2nc(C)c(-c3ccc(C#N)cc3)c2C)cc1
InChIInChI=1S/C21H19N3O/c1-14-21(20-10-4-17(12-22)5-11-20)15(2)24(23-14)13-18-6-8-19(9-7-18)16(3)25/h4-11,25H,3,13H2,1-2H3
InChIKeyIVQKGTHHKZYQDC-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.62
Rot. Bonds4

About 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (PubChem CID 143769944) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
PubChem CID143769944
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
SMILESC=C(O)c1ccc(Cn2nc(C)c(-c3ccc(C#N)cc3)c2C)cc1
InChIInChI=1S/C21H19N3O/c1-14-21(20-10-4-17(12-22)5-11-20)15(2)24(23-14)13-18-6-8-19(9-7-18)16(3)25/h4-11,25H,3,13H2,1-2H3
InChIKeyIVQKGTHHKZYQDC-UHFFFAOYSA-N
XLogP4.62
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (CID 143769944) is 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is C=C(O)c1ccc(Cn2nc(C)c(-c3ccc(C#N)cc3)c2C)cc1.
What is the InChIKey of 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The InChIKey is IVQKGTHHKZYQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-14-21(20-10-4-17(12-22)5-11-20)15(2)24(23-14)13-18-6-8-19(9-7-18)16(3)25/h4-11,25H,3,13H2,1-2H3.
What are the key properties of 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is sourced from PubChem (CID 143769944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).