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

C24H19Cl2F5N8O2 — CID 88881535

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

N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88881535) has the molecular formula C24H19Cl2F5N8O2 and a molecular weight of 617.37 g/mol. Its IUPAC name is N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 88881535
• Molecular Formula: C24H19Cl2F5N8O2
• Molecular Weight: 617.37 g/mol
• Exact Mass: 616.09
• IUPAC Name: N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H19Cl2F5N8O2/c1-3-32-21(40)15-8-13(25)7-12(2)19(15)35-22(41)17-9-14(36-39(17)20-16(26)5-4-6-33-20)11-38-34-10-18(37-38)23(27,28)24(29,30)31/h4-10H,3,11H2,1-2H3,(H,32,40)(H,35,41)
• InChIKey: KZTMMLPQQJQARB-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.37
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88881535) is N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

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

The InChIKey is KZTMMLPQQJQARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F5N8O2/c1-3-32-21(40)15-8-13(25)7-12(2)19(15)35-22(41)17-9-14(36-39(17)20-16(26)5-4-6-33-20)11-38-34-10-18(37-38)23(27,28)24(29,30)31/h4-10H,3,11H2,1-2H3,(H,32,40)(H,35,41).

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

N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 617.37 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88881535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).