(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C25H22N4O3S — CID 26243311

IUPAC(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C25H22N4O3S/c1-17(30)26-19-11-12-22(32-2)21(15-19)27-24(31)13-10-18-16-29(20-7-4-3-5-8-20)28-25(18)23-9-6-14-33-23/h3-16H,1-2H3,(H,26,30)(H,27,31)/b13-10+
InChIKeyBXYNGZRPJVDUJQ-JLHYYAGUSA-N
MW458.54 g/mol
LogP5.22
Rot. Bonds7

About (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 26243311) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID26243311
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C25H22N4O3S/c1-17(30)26-19-11-12-22(32-2)21(15-19)27-24(31)13-10-18-16-29(20-7-4-3-5-8-20)28-25(18)23-9-6-14-33-23/h3-16H,1-2H3,(H,26,30)(H,27,31)/b13-10+
InChIKeyBXYNGZRPJVDUJQ-JLHYYAGUSA-N
XLogP5.22
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)prop-2-enamide
CID 26243278
3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783158
(E)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 33256285
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
(E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 60553559
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 24673583
(E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 75535278
N-(5-acetamido-2-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 42282110
2-(2-methoxyanilino)-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 4641601
N-(2-methoxy-5-methylphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 7778291
N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 4022012
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2424632

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 26243311) is (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is COc1ccc(NC(C)=O)cc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is BXYNGZRPJVDUJQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-17(30)26-19-11-12-22(32-2)21(15-19)27-24(31)13-10-18-16-29(20-7-4-3-5-8-20)28-25(18)23-9-6-14-33-23/h3-16H,1-2H3,(H,26,30)(H,27,31)/b13-10+.
What are the key properties of (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 458.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 26243311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).