N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide

C23H22F3N7O3 — CID 134454053

About N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide

N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 134454053) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
• PubChem CID: 134454053
• Molecular Formula: C23H22F3N7O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
• SMILES: CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3nc(F)c(F)cc3F)n2)CC1
• InChI: InChI=1S/C23H22F3N7O3/c1-2-35-14-5-3-13(4-6-14)33-10-17(20(32-33)19-15(24)7-16(25)21(26)31-19)29-22(34)18-11-36-23(30-18)12-8-27-28-9-12/h7-11,13-14H,2-6H2,1H3,(H,27,28)(H,29,34)
• InChIKey: IZXMLAULVXCBTA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (CID 134454053) is N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is CCOC1CCC(n2cc(NC(=O)c3coc(-c4cn[nH]c4)n3)c(-c3nc(F)c(F)cc3F)n2)CC1.

What is the InChIKey of N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?

The InChIKey is IZXMLAULVXCBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-2-35-14-5-3-13(4-6-14)33-10-17(20(32-33)19-15(24)7-16(25)21(26)31-19)29-22(34)18-11-36-23(30-18)12-8-27-28-9-12/h7-11,13-14H,2-6H2,1H3,(H,27,28)(H,29,34).

What are the key properties of N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?

N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-ethoxycyclohexyl)-3-(3,5,6-trifluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 134454053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).