3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid

C27H30F3N3O4 — CID 66810465

About 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid

3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 66810465) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 66810465
• Molecular Formula: C27H30F3N3O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(C(=O)O)C4)c3O)C(F)(F)F)c2=O)cc1C
• InChI: InChI=1S/C27H30F3N3O4/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)32-33)24(27(28,29)30)31-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)26(36)37/h5,8-12,17-18,24,31-32,34H,4,6-7,13H2,1-3H3,(H,36,37)
• InChIKey: UAWAHYDOKQRRMY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 107.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (CID 66810465) is 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is Cc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(C(=O)O)C4)c3O)C(F)(F)F)c2=O)cc1C.

What is the InChIKey of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?

The InChIKey is UAWAHYDOKQRRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-14-10-11-19(12-15(14)2)33-25(35)22(16(3)32-33)24(27(28,29)30)31-21-9-5-8-20(23(21)34)17-6-4-7-18(13-17)26(36)37/h5,8-12,17-18,24,31-32,34H,4,6-7,13H2,1-3H3,(H,36,37).

What are the key properties of 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid?

3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 517.55 g/mol, XLogP of 5.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66810465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).