4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid

C19H14Cl3N3O3 — CID 135619732

IUPAC4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O
InChIInChI=1S/C19H14Cl3N3O3/c1-9-3-4-11(19(27)28)5-16(9)23-8-13-10(2)24-25(18(13)26)17-14(21)6-12(20)7-15(17)22/h3-8,24H,1-2H3,(H,27,28)/b23-8+
InChIKeyFNNVZZONQMVINW-LIMNOBDPSA-N
MW438.70 g/mol
LogP5.19
Rot. Bonds4

About 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid

4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid (PubChem CID 135619732) has the molecular formula C19H14Cl3N3O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid
PubChem CID135619732
Molecular FormulaC19H14Cl3N3O3
Molecular Weight438.70 g/mol
Exact Mass437.01
IUPAC Name4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O
InChIInChI=1S/C19H14Cl3N3O3/c1-9-3-4-11(19(27)28)5-16(9)23-8-13-10(2)24-25(18(13)26)17-14(21)6-12(20)7-15(17)22/h3-8,24H,1-2H3,(H,27,28)/b23-8+
InChIKeyFNNVZZONQMVINW-LIMNOBDPSA-N
XLogP5.19
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
N-[(Z)-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 137302245
2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4193020
5-chloro-2-[[2-[4-(hydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylbenzoic acid
CID 170525153
4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-2-(2-methylphenyl)-1H-pyrazol-3-one
CID 135635057
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
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
N-(4-methoxyphenyl)-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1008787
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-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 1203065

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid (CID 135619732) is 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid is Cc1ccc(C(=O)O)cc1/N=C/c1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O.
What is the InChIKey of 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
The InChIKey is FNNVZZONQMVINW-LIMNOBDPSA-N. The full InChI is InChI=1S/C19H14Cl3N3O3/c1-9-3-4-11(19(27)28)5-16(9)23-8-13-10(2)24-25(18(13)26)17-14(21)6-12(20)7-15(17)22/h3-8,24H,1-2H3,(H,27,28)/b23-8+.
What are the key properties of 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid?
4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 438.70 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 135619732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).