5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid

C24H22ClN5O3 — CID 137075095

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

5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid (PubChem CID 137075095) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid
• PubChem CID: 137075095
• Molecular Formula: C24H22ClN5O3
• Molecular Weight: 463.93 g/mol
• Exact Mass: 463.14
• IUPAC Name: 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid
• SMILES: Cc1cc(C)n(-c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(C)c(Cl)c4)c3=O)cc2C(=O)O)n1
• InChI: InChI=1S/C24H22ClN5O3/c1-13-5-7-18(11-21(13)25)30-23(31)20(16(4)28-30)12-26-17-6-8-22(19(10-17)24(32)33)29-15(3)9-14(2)27-29/h5-12,28H,1-4H3,(H,32,33)/b26-12+
• InChIKey: DFNCQAPTEYOTCR-RPPGKUMJSA-N
• XLogP: 4.69
• TPSA: 105.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.93
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid?

The IUPAC name of 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid (CID 137075095) is 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid.

What is the SMILES notation for 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid?

The canonical SMILES for 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid is Cc1cc(C)n(-c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(C)c(Cl)c4)c3=O)cc2C(=O)O)n1.

What is the InChIKey of 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid?

The InChIKey is DFNCQAPTEYOTCR-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-13-5-7-18(11-21(13)25)30-23(31)20(16(4)28-30)12-26-17-6-8-22(19(10-17)24(32)33)29-15(3)9-14(2)27-29/h5-12,28H,1-4H3,(H,32,33)/b26-12+.

What are the key properties of 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid?

5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid has a molecular weight of 463.93 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3-chloro-4-methylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 137075095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).