(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C28H26N4O3 — CID 24673583

IUPAC(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)Nc1cccc(NC(C)=O)c1C
InChIInChI=1S/C28H26N4O3/c1-19-24(29-20(2)33)13-9-14-25(19)30-27(34)17-16-21-18-32(22-10-5-4-6-11-22)31-28(21)23-12-7-8-15-26(23)35-3/h4-18H,1-3H3,(H,29,33)(H,30,34)/b17-16+
InChIKeyZMXLVIRDTGIVOT-WUKNDPDISA-N
MW466.54 g/mol
LogP5.47
Rot. Bonds7

About (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 24673583) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID24673583
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)Nc1cccc(NC(C)=O)c1C
InChIInChI=1S/C28H26N4O3/c1-19-24(29-20(2)33)13-9-14-25(19)30-27(34)17-16-21-18-32(22-10-5-4-6-11-22)31-28(21)23-12-7-8-15-26(23)35-3/h4-18H,1-3H3,(H,29,33)(H,30,34)/b17-16+
InChIKeyZMXLVIRDTGIVOT-WUKNDPDISA-N
XLogP5.47
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 26243311
3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783158
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8510280
ethyl N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075938
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4836554
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3979929
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide
CID 86896598
N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 4830684
1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 9071653
3-(2-methoxyphenyl)-N-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 8760149
4-amino-N-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9070760
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 24673583) is (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)Nc1cccc(NC(C)=O)c1C.
What is the InChIKey of (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is ZMXLVIRDTGIVOT-WUKNDPDISA-N. The full InChI is InChI=1S/C28H26N4O3/c1-19-24(29-20(2)33)13-9-14-25(19)30-27(34)17-16-21-18-32(22-10-5-4-6-11-22)31-28(21)23-12-7-8-15-26(23)35-3/h4-18H,1-3H3,(H,29,33)(H,30,34)/b17-16+.
What are the key properties of (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 466.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 24673583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).