1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H16ClF4N3O — CID 71094322

About 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 71094322) has the molecular formula C19H16ClF4N3O and a molecular weight of 413.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 71094322
• Molecular Formula: C19H16ClF4N3O
• Molecular Weight: 413.80 g/mol
• Exact Mass: 413.09
• IUPAC Name: 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: O=C(NCCC1C=C(F)C=CC1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
• InChI: InChI=1S/C19H16ClF4N3O/c20-14-6-1-2-7-15(14)27-16(11-17(26-27)19(22,23)24)18(28)25-9-8-12-4-3-5-13(21)10-12/h1-3,5-7,10-12H,4,8-9H2,(H,25,28)
• InChIKey: IWYUKZUQWVKPCS-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.80
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 71094322) is 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(NCCC1C=C(F)C=CC1)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.

What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is IWYUKZUQWVKPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O/c20-14-6-1-2-7-15(14)27-16(11-17(26-27)19(22,23)24)18(28)25-9-8-12-4-3-5-13(21)10-12/h1-3,5-7,10-12H,4,8-9H2,(H,25,28).

What are the key properties of 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 413.80 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-N-[2-(3-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71094322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).