5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one

C21H19ClN6O5 — CID 137073540

IUPAC5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCOc1cc(-n2[nH]c(C)c(/C=N/c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)c2=O)ccc1Cl
InChIInChI=1S/C21H19ClN6O5/c1-11-13(20(29)27(24-11)12-5-6-14(22)19(7-12)33-4)10-23-15-8-17-18(9-16(15)28(31)32)26(3)21(30)25(17)2/h5-10,24H,1-4H3/b23-10+
InChIKeyCRIXRSCSMVUBMY-AUEPDCJTSA-N
MW470.87 g/mol
LogP2.99
Rot. Bonds5

About 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one

5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 137073540) has the molecular formula C21H19ClN6O5 and a molecular weight of 470.87 g/mol. Its IUPAC name is 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID137073540
Molecular FormulaC21H19ClN6O5
Molecular Weight470.87 g/mol
Exact Mass470.11
IUPAC Name5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCOc1cc(-n2[nH]c(C)c(/C=N/c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)c2=O)ccc1Cl
InChIInChI=1S/C21H19ClN6O5/c1-11-13(20(29)27(24-11)12-5-6-14(22)19(7-12)33-4)10-23-15-8-17-18(9-16(15)28(31)32)26(3)21(30)25(17)2/h5-10,24H,1-4H3/b23-10+
InChIKeyCRIXRSCSMVUBMY-AUEPDCJTSA-N
XLogP2.99
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 3405633
[2,3-dichloro-4-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl] thiocyanate
CID 137069880
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135628530
5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
CID 137074703
2-(4-chloro-3-methoxyphenyl)-4-[[(2,3-dichlorophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 137070619
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-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 752226
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
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-[(E)-[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 156730923

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 137073540) is 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one is COc1cc(-n2[nH]c(C)c(/C=N/c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)c2=O)ccc1Cl.
What is the InChIKey of 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is CRIXRSCSMVUBMY-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H19ClN6O5/c1-11-13(20(29)27(24-11)12-5-6-14(22)19(7-12)33-4)10-23-15-8-17-18(9-16(15)28(31)32)26(3)21(30)25(17)2/h5-10,24H,1-4H3/b23-10+.
What are the key properties of 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 470.87 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 137073540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).