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

C23H24ClN7O2 — CID 137069898

IUPAC5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1
InChIInChI=1S/C23H24ClN7O2/c1-14-17(22(32)31(28-14)16-5-3-15(24)4-6-16)13-25-20-11-18-19(27-23(33)26-18)12-21(20)30-9-7-29(2)8-10-30/h3-6,11-13,28H,7-10H2,1-2H3,(H2,26,27,33)/b25-13+
InChIKeyQZYVGJKZNSGONY-DHRITJCHSA-N
MW465.95 g/mol
LogP2.80
Rot. Bonds4

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

5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 137069898) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID137069898
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1
InChIInChI=1S/C23H24ClN7O2/c1-14-17(22(32)31(28-14)16-5-3-15(24)4-6-16)13-25-20-11-18-19(27-23(33)26-18)12-21(20)30-9-7-29(2)8-10-30/h3-6,11-13,28H,7-10H2,1-2H3,(H2,26,27,33)/b25-13+
InChIKeyQZYVGJKZNSGONY-DHRITJCHSA-N
XLogP2.80
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 52.80
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-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 137073857
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
5-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-morpholin-4-ylbenzimidazol-2-one
CID 137075237
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
6-hydroxy-1,3-dimethyl-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 137073207
5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135411322
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
6-hydroxy-1-(2-methoxyphenyl)-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]pyrimidine-2,4-dione
CID 137073238
6-hydroxy-5-[[6-(4-methylpiperazin-1-yl)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137070632
2-(4-chlorophenyl)-4-[(3,5-dibromo-2-pyridinyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 1353192
4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 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) is 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1cc2[nH]c(=O)[nH]c2cc1N1CCN(C)CC1.
What is the InChIKey of 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QZYVGJKZNSGONY-DHRITJCHSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-14-17(22(32)31(28-14)16-5-3-15(24)4-6-16)13-25-20-11-18-19(27-23(33)26-18)12-21(20)30-9-7-29(2)8-10-30/h3-6,11-13,28H,7-10H2,1-2H3,(H2,26,27,33)/b25-13+.
What are the key properties of 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one?
5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 465.95 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 137069898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).