ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate

C23H28F3N3O3 — CID 69364067

About ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate (PubChem CID 69364067) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate
• PubChem CID: 69364067
• Molecular Formula: C23H28F3N3O3
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.21
• IUPAC Name: ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(-c2cc(F)c(F)c(F)c2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
• InChI: InChI=1S/C23H28F3N3O3/c1-5-32-23(31)17-12-28(16-10-18(24)20(26)19(25)11-16)27-21(17)29(13(2)3)22(30)15-8-6-14(4)7-9-15/h10-15H,5-9H2,1-4H3
• InChIKey: PNVGEUYPUZLNNP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate?

The IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate (CID 69364067) is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate?

The canonical SMILES for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(F)c(F)c(F)c2)nc1N(C(=O)C1CCC(C)CC1)C(C)C.

What is the InChIKey of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate?

The InChIKey is PNVGEUYPUZLNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-5-32-23(31)17-12-28(16-10-18(24)20(26)19(25)11-16)27-21(17)29(13(2)3)22(30)15-8-6-14(4)7-9-15/h10-15H,5-9H2,1-4H3.

What are the key properties of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate?

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate has a molecular weight of 451.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 69364067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).