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

C27H30F3N3O4 — CID 66810364

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

3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 66810364) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 66810364
• Molecular Formula: C27H30F3N3O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: 3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid
• SMILES: CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C(Nc1ccc(C2CCCC(C(=O)O)C2)c(O)c1)C(F)(F)F
• InChI: InChI=1S/C27H30F3N3O4/c1-14-7-9-20(11-15(14)2)33-25(35)23(16(3)32-33)24(27(28,29)30)31-19-8-10-21(22(34)13-19)17-5-4-6-18(12-17)26(36)37/h7-11,13,17-18,23-24,31,34H,4-6,12H2,1-3H3,(H,36,37)
• InChIKey: HHEFLRBZJVTINF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 102.23 Ų
• H-Bond Donors: 3
• 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	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid (CID 66810364) is 3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C(Nc1ccc(C2CCCC(C(=O)O)C2)c(O)c1)C(F)(F)F.

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

The InChIKey is HHEFLRBZJVTINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-14-7-9-20(11-15(14)2)33-25(35)23(16(3)32-33)24(27(28,29)30)31-19-8-10-21(22(34)13-19)17-5-4-6-18(12-17)26(36)37/h7-11,13,17-18,23-24,31,34H,4-6,12H2,1-3H3,(H,36,37).

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

3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-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 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-2,2,2-trifluoroethyl]amino]-2-hydroxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66810364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).