N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide

C25H18ClF3N8O — CID 175353938

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide (PubChem CID 175353938) has the molecular formula C25H18ClF3N8O and a molecular weight of 538.92 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide
• PubChem CID: 175353938
• Molecular Formula: C25H18ClF3N8O
• Molecular Weight: 538.92 g/mol
• Exact Mass: 538.12
• IUPAC Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide
• SMILES: CCc1nn(-c2ncccc2C)c(-c2ccc(F)c(F)c2F)c1C(=O)Nc1cnc(-n2nccn2)c(Cl)c1
• InChI: InChI=1S/C25H18ClF3N8O/c1-3-18-19(25(38)34-14-11-16(26)24(31-12-14)37-32-9-10-33-37)22(15-6-7-17(27)21(29)20(15)28)36(35-18)23-13(2)5-4-8-30-23/h4-12H,3H2,1-2H3,(H,34,38)
• InChIKey: SJNIRFDTWMAJQX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.92
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide?

The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide (CID 175353938) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide is CCc1nn(-c2ncccc2C)c(-c2ccc(F)c(F)c2F)c1C(=O)Nc1cnc(-n2nccn2)c(Cl)c1.

What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide?

The InChIKey is SJNIRFDTWMAJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N8O/c1-3-18-19(25(38)34-14-11-16(26)24(31-12-14)37-32-9-10-33-37)22(15-6-7-17(27)21(29)20(15)28)36(35-18)23-13(2)5-4-8-30-23/h4-12H,3H2,1-2H3,(H,34,38).

What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide?

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide has a molecular weight of 538.92 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-ethyl-1-(3-methyl-2-pyridinyl)-5-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 175353938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).