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

C19H15BrClN5O2 — CID 137074027

IUPAC5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc4[nH]c(=O)[nH]c4cc3Br)c2=O)cc1Cl
InChIInChI=1S/C19H15BrClN5O2/c1-9-3-4-11(5-14(9)21)26-18(27)12(10(2)25-26)8-22-15-7-17-16(6-13(15)20)23-19(28)24-17/h3-8,25H,1-2H3,(H2,23,24,28)/b22-8+
InChIKeyZTRXWPOOQKOGEF-GZIVZEMBSA-N
MW460.72 g/mol
LogP4.12
Rot. Bonds3

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

5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 137074027) has the molecular formula C19H15BrClN5O2 and a molecular weight of 460.72 g/mol. Its IUPAC name is 5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID137074027
Molecular FormulaC19H15BrClN5O2
Molecular Weight460.72 g/mol
Exact Mass459.01
IUPAC Name5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cc4[nH]c(=O)[nH]c4cc3Br)c2=O)cc1Cl
InChIInChI=1S/C19H15BrClN5O2/c1-9-3-4-11(5-14(9)21)26-18(27)12(10(2)25-26)8-22-15-7-17-16(6-13(15)20)23-19(28)24-17/h3-8,25H,1-2H3,(H2,23,24,28)/b22-8+
InChIKeyZTRXWPOOQKOGEF-GZIVZEMBSA-N
XLogP4.12
TPSA98.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.72
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dichloro-4-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 137074719
5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 137069898
5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 137073857
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
CID 137075332
5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
CID 137074703
5-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-2-one
CID 137074450
5-[[2-(4-bromo-2-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(diethylamino)-1,3-dihydrobenzimidazol-2-one
CID 137074257
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-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one (CID 137074027) is 5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one is Cc1ccc(-n2[nH]c(C)c(/C=N/c3cc4[nH]c(=O)[nH]c4cc3Br)c2=O)cc1Cl.
What is the InChIKey of 5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZTRXWPOOQKOGEF-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H15BrClN5O2/c1-9-3-4-11(5-14(9)21)26-18(27)12(10(2)25-26)8-22-15-7-17-16(6-13(15)20)23-19(28)24-17/h3-8,25H,1-2H3,(H2,23,24,28)/b22-8+.
What are the key properties of 5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 460.72 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 137074027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).