4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide

C21H18BrN3O4 — CID 4274189

IUPAC4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide
SMILESCc1c(NC(=O)C(=O)C=C(O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18BrN3O4/c1-13-19(21(29)25(24(13)2)16-6-4-3-5-7-16)23-20(28)18(27)12-17(26)14-8-10-15(22)11-9-14/h3-12,26H,1-2H3,(H,23,28)
InChIKeyOEMHWTYGELVYRC-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.35
Rot. Bonds5

About 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide

4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide (PubChem CID 4274189) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide
PubChem CID4274189
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Name4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide
SMILESCc1c(NC(=O)C(=O)C=C(O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18BrN3O4/c1-13-19(21(29)25(24(13)2)16-6-4-3-5-7-16)23-20(28)18(27)12-17(26)14-8-10-15(22)11-9-14/h3-12,26H,1-2H3,(H,23,28)
InChIKeyOEMHWTYGELVYRC-UHFFFAOYSA-N
XLogP3.35
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 78773635
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
CID 75611382
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
CID 15988896
N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 790030
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxo-N-phenylbut-2-enamide
CID 24835848
ethenyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
CID 24844252
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 3440252
(Z)-4-(4-chlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
CID 7434966

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide?
The IUPAC name of 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide (CID 4274189) is 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide?
The canonical SMILES for 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide is Cc1c(NC(=O)C(=O)C=C(O)c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide?
The InChIKey is OEMHWTYGELVYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4/c1-13-19(21(29)25(24(13)2)16-6-4-3-5-7-16)23-20(28)18(27)12-17(26)14-8-10-15(22)11-9-14/h3-12,26H,1-2H3,(H,23,28).
What are the key properties of 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide?
4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide has a molecular weight of 456.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide is sourced from PubChem (CID 4274189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).