(E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile

C20H17N3 — CID 22086547

IUPAC(E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile
SMILESC/C(C#N)=C\c1cc(-c2ccccc2)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H17N3/c1-15-8-10-19(11-9-15)23-20(17-6-4-3-5-7-17)13-18(22-23)12-16(2)14-21/h3-13H,1-2H3/b16-12+
InChIKeyGTSNSODYZMAHCQ-FOWTUZBSSA-N
MW299.38 g/mol
LogP4.77
Rot. Bonds3

About (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile

(E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile (PubChem CID 22086547) has the molecular formula C20H17N3 and a molecular weight of 299.38 g/mol. Its IUPAC name is (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile
PubChem CID22086547
Molecular FormulaC20H17N3
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name(E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile
SMILESC/C(C#N)=C\c1cc(-c2ccccc2)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C20H17N3/c1-15-8-10-19(11-9-15)23-20(17-6-4-3-5-7-17)13-18(22-23)12-16(2)14-21/h3-13H,1-2H3/b16-12+
InChIKeyGTSNSODYZMAHCQ-FOWTUZBSSA-N
XLogP4.77
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole
CID 11404650
3-methyl-1,5-bis(4-methylphenyl)pyrazole
CID 59881727
N-[4-(3,5-diphenylpyrazol-1-yl)phenyl]-4-methyl-N-phenylaniline
CID 59499972
4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
9-[4-[3-(4-methylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]phenyl]carbazole
CID 59499994
1-(4-chlorophenyl)-3-methyl-5-phenylpyrazole
CID 4255927
2-(benzenesulfonyl)-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-enenitrile
CID 4668002
3-(4-tert-butylphenyl)-5-(4-methylphenyl)-1-phenylpyrazole
CID 102338518
4-[3-[2-(4-tert-butylphenyl)ethenyl]-1-phenylpyrazol-5-yl]phenol
CID 136608073
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
N-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]-4-methyl-N-phenylaniline
CID 59501229

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile (CID 22086547) is (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile is C/C(C#N)=C\c1cc(-c2ccccc2)n(-c2ccc(C)cc2)n1.
What is the InChIKey of (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile?
The InChIKey is GTSNSODYZMAHCQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H17N3/c1-15-8-10-19(11-9-15)23-20(17-6-4-3-5-7-17)13-18(22-23)12-16(2)14-21/h3-13H,1-2H3/b16-12+.
What are the key properties of (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile?
(E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile has a molecular weight of 299.38 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 22086547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).