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

C28H26ClN7O2 — CID 137073857

IUPAC5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1cc2[nH]c(=O)[nH]c2cc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H26ClN7O2/c1-18-22(27(37)36(33-18)21-9-5-6-19(29)14-21)17-30-25-15-23-24(32-28(38)31-23)16-26(25)35-12-10-34(11-13-35)20-7-3-2-4-8-20/h2-9,14-17,33H,10-13H2,1H3,(H2,31,32,38)/b30-17+
InChIKeyQQPBHLLLRWKVIM-OCSSWDANSA-N
MW528.02 g/mol
LogP4.37
Rot. Bonds5

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

5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 137073857) has the molecular formula C28H26ClN7O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID137073857
Molecular FormulaC28H26ClN7O2
Molecular Weight528.02 g/mol
Exact Mass527.18
IUPAC Name5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1cc2[nH]c(=O)[nH]c2cc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C28H26ClN7O2/c1-18-22(27(37)36(33-18)21-9-5-6-19(29)14-21)17-30-25-15-23-24(32-28(38)31-23)16-26(25)35-12-10-34(11-13-35)20-7-3-2-4-8-20/h2-9,14-17,33H,10-13H2,1H3,(H2,31,32,38)/b30-17+
InChIKeyQQPBHLLLRWKVIM-OCSSWDANSA-N
XLogP4.37
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.02
LogP ≤ 54.37
H-Bond Donors ≤ 53
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-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 137069898
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-bromo-6-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 137074027
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
CID 135467567
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
2-(3-chlorophenyl)-5-methyl-4-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-1H-pyrazol-3-one
CID 3119735
5-(dimethylamino)-6-[(5-methyl-2-naphthalen-1-yl-3-oxo-1H-pyrazol-4-yl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 137070182
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170524805

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 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) is 5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1cc2[nH]c(=O)[nH]c2cc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QQPBHLLLRWKVIM-OCSSWDANSA-N. The full InChI is InChI=1S/C28H26ClN7O2/c1-18-22(27(37)36(33-18)21-9-5-6-19(29)14-21)17-30-25-15-23-24(32-28(38)31-23)16-26(25)35-12-10-34(11-13-35)20-7-3-2-4-8-20/h2-9,14-17,33H,10-13H2,1H3,(H2,31,32,38)/b30-17+.
What are the key properties of 5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one?
5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 528.02 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 137073857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).