4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H16BrN3O3 — CID 15502837

IUPAC4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C2\C=C(c3ccc(Br)cc3)OC2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H16BrN3O3/c1-13-19(20(26)25(24(13)2)16-6-4-3-5-7-16)23-17-12-18(28-21(17)27)14-8-10-15(22)11-9-14/h3-12H,1-2H3/b23-17+
InChIKeyTWDBSGPTRFIKAQ-HAVVHWLPSA-N
MW438.28 g/mol
LogP3.92
Rot. Bonds3

About 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 15502837) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID15502837
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C2\C=C(c3ccc(Br)cc3)OC2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H16BrN3O3/c1-13-19(20(26)25(24(13)2)16-6-4-3-5-7-16)23-17-12-18(28-21(17)27)14-8-10-15(22)11-9-14/h3-12H,1-2H3/b23-17+
InChIKeyTWDBSGPTRFIKAQ-HAVVHWLPSA-N
XLogP3.92
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-4-[[5-(4-methylphenyl)-3-oxofuran-2-ylidene]amino]-2-phenylpyrazol-3-one
CID 4988629
4-[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3091016
1,5-dimethyl-4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]-2-phenylpyrazol-3-one
CID 1498144
(5Z)-5-[(4-bromophenyl)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazolidin-4-one
CID 135527183
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
3-[[4-(4-bromophenyl)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
CID 23818996
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
4-[[4-(4-bromophenyl)-3-(4-methylphenyl)-2H-1,3-thiazol-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 175068538
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 17380036
(3E)-3-(benzhydrylidenehydrazinylidene)-5-(4-bromophenyl)furan-2-one
CID 11201275
4-[(5,7-dimethyl-2-phenylchromen-4-ylidene)amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 20997924

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 15502837) is 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C2\C=C(c3ccc(Br)cc3)OC2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is TWDBSGPTRFIKAQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-13-19(20(26)25(24(13)2)16-6-4-3-5-7-16)23-17-12-18(28-21(17)27)14-8-10-15(22)11-9-14/h3-12H,1-2H3/b23-17+.
What are the key properties of 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 438.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)-2-oxofuran-3-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 15502837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).