3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate

C28H21ClF3N7O2 — CID 86708106

About 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate

3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate (PubChem CID 86708106) has the molecular formula C28H21ClF3N7O2 and a molecular weight of 579.97 g/mol. Its IUPAC name is 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate
• PubChem CID: 86708106
• Molecular Formula: C28H21ClF3N7O2
• Molecular Weight: 579.97 g/mol
• Exact Mass: 579.14
• IUPAC Name: 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)OCCCCl)nc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H21ClF3N7O2/c1-17-22(23-10-12-34-39(23)21-8-6-18(15-33)7-9-21)16-38-25(35-26(37-38)36-27(40)41-13-3-11-29)24(17)19-4-2-5-20(14-19)28(30,31)32/h2,4-10,12,14,16H,3,11,13H2,1H3,(H,36,37,40)
• InChIKey: WMRAZYSDPJVXNH-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 110.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.97
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate?

The IUPAC name of 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate (CID 86708106) is 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate.

What is the SMILES notation for 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate?

The canonical SMILES for 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NC(=O)OCCCCl)nc2c1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate?

The InChIKey is WMRAZYSDPJVXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N7O2/c1-17-22(23-10-12-34-39(23)21-8-6-18(15-33)7-9-21)16-38-25(35-26(37-38)36-27(40)41-13-3-11-29)24(17)19-4-2-5-20(14-19)28(30,31)32/h2,4-10,12,14,16H,3,11,13H2,1H3,(H,36,37,40).

What are the key properties of 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate?

3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate has a molecular weight of 579.97 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloropropyl N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamate is sourced from PubChem (CID 86708106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).