2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide

C22H15ClF6N4O4 — CID 19527242

About 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (PubChem CID 19527242) has the molecular formula C22H15ClF6N4O4 and a molecular weight of 548.83 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
• PubChem CID: 19527242
• Molecular Formula: C22H15ClF6N4O4
• Molecular Weight: 548.83 g/mol
• Exact Mass: 548.07
• IUPAC Name: 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H15ClF6N4O4/c23-18-19(11-4-5-11)32(31-20(18)22(27,28)29)10-17(34)30-13-7-14(33(35)36)9-16(8-13)37-15-3-1-2-12(6-15)21(24,25)26/h1-3,6-9,11H,4-5,10H2,(H,30,34)
• InChIKey: APEYPJRSQXVRFC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.83
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?

The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (CID 19527242) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.

What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?

The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1.

What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?

The InChIKey is APEYPJRSQXVRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF6N4O4/c23-18-19(11-4-5-11)32(31-20(18)22(27,28)29)10-17(34)30-13-7-14(33(35)36)9-16(8-13)37-15-3-1-2-12(6-15)21(24,25)26/h1-3,6-9,11H,4-5,10H2,(H,30,34).

What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide has a molecular weight of 548.83 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 19527242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).