(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide

C23H21ClN4O — CID 27163435

IUPAC(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C23H21ClN4O/c1-16-21(17(2)28(27-16)15-19-5-3-4-6-22(19)24)11-12-23(29)26-20-9-7-18(8-10-20)13-14-25/h3-12H,13,15H2,1-2H3,(H,26,29)/b12-11+
InChIKeyMCYDFBNBVMRFHG-VAWYXSNFSA-N
MW404.90 g/mol
LogP4.92
Rot. Bonds6

About (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide

(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide (PubChem CID 27163435) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide
PubChem CID27163435
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C23H21ClN4O/c1-16-21(17(2)28(27-16)15-19-5-3-4-6-22(19)24)11-12-23(29)26-20-9-7-18(8-10-20)13-14-25/h3-12H,13,15H2,1-2H3,(H,26,29)/b12-11+
InChIKeyMCYDFBNBVMRFHG-VAWYXSNFSA-N
XLogP4.92
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591691
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 71844262
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767563
3-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-5-fluoro-4-methylbenzamide
CID 55768473
methyl 2-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-4-methylpentanoate
CID 55428260
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
1-[(2-chlorophenyl)methyl]-N-[4-(cyanomethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 26312504
2-(4-methoxyphenyl)ethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 7898275
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42004693
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
CID 78876343
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide
CID 134024205

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide (CID 27163435) is (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
The InChIKey is MCYDFBNBVMRFHG-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-16-21(17(2)28(27-16)15-19-5-3-4-6-22(19)24)11-12-23(29)26-20-9-7-18(8-10-20)13-14-25/h3-12H,13,15H2,1-2H3,(H,26,29)/b12-11+.
What are the key properties of (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide?
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide has a molecular weight of 404.90 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 27163435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).