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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Related Compounds

[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
CID 68507122
4-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647628
1-[(4-cyanophenyl)methyl]-N,N,3,5-tetramethylpyrazole-4-sulfonamide
CID 2558397
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzonitrile
CID 102168714
3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118171032
4-[(5-methyltetrazol-2-yl)methyl]benzonitrile
CID 142243582
3-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-fluoro-6-methoxyquinoline-2,4-dicarboxamide
CID 118171163
2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 68505374
4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
CID 175265520
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline
CID 89058450
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690750

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).