(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide

C27H22N4O — CID 17457526

IUPAC(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C27H22N4O/c1-30(26(32)17-16-21-12-14-22(18-28)15-13-21)19-24-20-31(25-10-6-3-7-11-25)29-27(24)23-8-4-2-5-9-23/h2-17,20H,19H2,1H3/b17-16+
InChIKeyPFODFLYTLQJUJT-WUKNDPDISA-N
MW418.50 g/mol
LogP5.08
Rot. Bonds6

About (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide

(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide (PubChem CID 17457526) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
PubChem CID17457526
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C27H22N4O/c1-30(26(32)17-16-21-12-14-22(18-28)15-13-21)19-24-20-31(25-10-6-3-7-11-25)29-27(24)23-8-4-2-5-9-23/h2-17,20H,19H2,1H3/b17-16+
InChIKeyPFODFLYTLQJUJT-WUKNDPDISA-N
XLogP5.08
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 39763774
(E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide
CID 39443747
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-yl)-N-methylprop-2-enamide
CID 9140775
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17457554
(E)-3-(4-cyanophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 9118596
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
2-(2-cyanophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763812
3-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770992
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32771148
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,4-dimethylpentanamide
CID 46523369
2-[(1,3-diphenylpyrazol-4-yl)methyl-propylamino]-N,N-dimethylacetamide
CID 55912722
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 134048588

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide (CID 17457526) is (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)/C=C/c1ccc(C#N)cc1.
What is the InChIKey of (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
The InChIKey is PFODFLYTLQJUJT-WUKNDPDISA-N. The full InChI is InChI=1S/C27H22N4O/c1-30(26(32)17-16-21-12-14-22(18-28)15-13-21)19-24-20-31(25-10-6-3-7-11-25)29-27(24)23-8-4-2-5-9-23/h2-17,20H,19H2,1H3/b17-16+.
What are the key properties of (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 17457526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).