(E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C29H28N4O3 — CID 24979204

IUPAC(E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28N4O3/c1-21-9-11-22(12-10-21)29-23(19-33(31-29)25-7-5-4-6-8-25)13-18-28(35)32(2)20-27(34)30-24-14-16-26(36-3)17-15-24/h4-19H,20H2,1-3H3,(H,30,34)/b18-13+
InChIKeyBKWLHWOGAUNEIW-QGOAFFKASA-N
MW480.57 g/mol
LogP4.97
Rot. Bonds8

About (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 24979204) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID24979204
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name(E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H28N4O3/c1-21-9-11-22(12-10-21)29-23(19-33(31-29)25-7-5-4-6-8-25)13-18-28(35)32(2)20-27(34)30-24-14-16-26(36-3)17-15-24/h4-19H,20H2,1-3H3,(H,30,34)/b18-13+
InChIKeyBKWLHWOGAUNEIW-QGOAFFKASA-N
XLogP4.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-ethoxyphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
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CID 10938858
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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 24979204) is (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is BKWLHWOGAUNEIW-QGOAFFKASA-N. The full InChI is InChI=1S/C29H28N4O3/c1-21-9-11-22(12-10-21)29-23(19-33(31-29)25-7-5-4-6-8-25)13-18-28(35)32(2)20-27(34)30-24-14-16-26(36-3)17-15-24/h4-19H,20H2,1-3H3,(H,30,34)/b18-13+.
What are the key properties of (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 480.57 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 24979204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).