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

C29H34F3N3O4 — CID 66810541

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

ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate (PubChem CID 66810541) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate
• PubChem CID: 66810541
• Molecular Formula: C29H34F3N3O4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.25
• IUPAC Name: ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCCC(c2cccc(C(Nc3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)C(F)(F)F)c2O)C1
• InChI: InChI=1S/C29H34F3N3O4/c1-5-39-28(38)20-9-6-8-19(15-20)22-10-7-11-23(25(22)36)26(29(30,31)32)33-24-18(4)34-35(27(24)37)21-13-12-16(2)17(3)14-21/h7,10-14,19-20,26,33-34,36H,5-6,8-9,15H2,1-4H3
• InChIKey: QDXMZOXUGUDFIL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate (CID 66810541) is ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate.

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

The canonical SMILES for ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(c2cccc(C(Nc3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)C(F)(F)F)c2O)C1.

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

The InChIKey is QDXMZOXUGUDFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4/c1-5-39-28(38)20-9-6-8-19(15-20)22-10-7-11-23(25(22)36)26(29(30,31)32)33-24-18(4)34-35(27(24)37)21-13-12-16(2)17(3)14-21/h7,10-14,19-20,26,33-34,36H,5-6,8-9,15H2,1-4H3.

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

ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate has a molecular weight of 545.60 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[1-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]amino]-2,2,2-trifluoroethyl]-2-hydroxyphenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66810541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).