5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one

C20H17Br2N5O2 — CID 137074703

IUPAC5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C20H17Br2N5O2/c1-11-14(19(28)27(24-11)13-6-4-12(21)5-7-13)10-23-16-9-18-17(8-15(16)22)25(2)20(29)26(18)3/h4-10,24H,1-3H3/b23-10+
InChIKeyWLUBFYYPRVYVPA-AUEPDCJTSA-N
MW519.20 g/mol
LogP3.94
Rot. Bonds3

About 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one

5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one (PubChem CID 137074703) has the molecular formula C20H17Br2N5O2 and a molecular weight of 519.20 g/mol. Its IUPAC name is 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
PubChem CID137074703
Molecular FormulaC20H17Br2N5O2
Molecular Weight519.20 g/mol
Exact Mass516.97
IUPAC Name5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1cc2c(cc1Br)n(C)c(=O)n2C
InChIInChI=1S/C20H17Br2N5O2/c1-11-14(19(28)27(24-11)13-6-4-12(21)5-7-13)10-23-16-9-18-17(8-15(16)22)25(2)20(29)26(18)3/h4-10,24H,1-3H3/b23-10+
InChIKeyWLUBFYYPRVYVPA-AUEPDCJTSA-N
XLogP3.94
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.20
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one
CID 137075237
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
2-(4-bromo-3-methylphenyl)-4-[(4-bromophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137073858
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione
CID 3099949
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 5191845
5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one
CID 137074885
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 137074027
2-(4-bromophenyl)-5-methyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]-1H-pyrazol-3-one
CID 135432704
5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 137073540

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one (CID 137074703) is 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one is Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1cc2c(cc1Br)n(C)c(=O)n2C.
What is the InChIKey of 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is WLUBFYYPRVYVPA-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H17Br2N5O2/c1-11-14(19(28)27(24-11)13-6-4-12(21)5-7-13)10-23-16-9-18-17(8-15(16)22)25(2)20(29)26(18)3/h4-10,24H,1-3H3/b23-10+.
What are the key properties of 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 519.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 137074703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).