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

C24H25Br2N5O2 — CID 137074885

IUPAC5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(/N=C/c3c(C)[nH]n(-c4ccc(Br)c(C)c4C)c3=O)c(Br)cc21
InChIInChI=1S/C24H25Br2N5O2/c1-6-29-21-10-18(26)19(11-22(21)30(7-2)24(29)33)27-12-16-15(5)28-31(23(16)32)20-9-8-17(25)13(3)14(20)4/h8-12,28H,6-7H2,1-5H3/b27-12+
InChIKeyOGBBHMCAYTVZLY-KKMKTNMSSA-N
MW575.31 g/mol
LogP5.52
Rot. Bonds5

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

5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one (PubChem CID 137074885) has the molecular formula C24H25Br2N5O2 and a molecular weight of 575.31 g/mol. Its IUPAC name is 5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one
PubChem CID137074885
Molecular FormulaC24H25Br2N5O2
Molecular Weight575.31 g/mol
Exact Mass573.04
IUPAC Name5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one
SMILESCCn1c(=O)n(CC)c2cc(/N=C/c3c(C)[nH]n(-c4ccc(Br)c(C)c4C)c3=O)c(Br)cc21
InChIInChI=1S/C24H25Br2N5O2/c1-6-29-21-10-18(26)19(11-22(21)30(7-2)24(29)33)27-12-16-15(5)28-31(23(16)32)20-9-8-17(25)13(3)14(20)4/h8-12,28H,6-7H2,1-5H3/b27-12+
InChIKeyOGBBHMCAYTVZLY-KKMKTNMSSA-N
XLogP5.52
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.31
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one?
The IUPAC name of 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) is 5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one is CCn1c(=O)n(CC)c2cc(/N=C/c3c(C)[nH]n(-c4ccc(Br)c(C)c4C)c3=O)c(Br)cc21.
What is the InChIKey of 5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one?
The InChIKey is OGBBHMCAYTVZLY-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H25Br2N5O2/c1-6-29-21-10-18(26)19(11-22(21)30(7-2)24(29)33)27-12-16-15(5)28-31(23(16)32)20-9-8-17(25)13(3)14(20)4/h8-12,28H,6-7H2,1-5H3/b27-12+.
What are the key properties of 5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one?
5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one has a molecular weight of 575.31 g/mol, XLogP of 5.52, 5 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-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one is sourced from PubChem (CID 137074885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).