4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C16H16ClF6N5O — CID 4769806

About 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 4769806) has the molecular formula C16H16ClF6N5O and a molecular weight of 443.78 g/mol. Its IUPAC name is 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• PubChem CID: 4769806
• Molecular Formula: C16H16ClF6N5O
• Molecular Weight: 443.78 g/mol
• Exact Mass: 443.09
• IUPAC Name: 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• SMILES: Cn1nc(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c(Cl)c1C(F)(F)F
• InChI: InChI=1S/C16H16ClF6N5O/c1-27-13(16(21,22)23)11(17)12(26-27)14(29)24-5-2-6-28-9(8-3-4-8)7-10(25-28)15(18,19)20/h7-8H,2-6H2,1H3,(H,24,29)
• InChIKey: RVVHEEHEYQMTIU-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.78
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?

The IUPAC name of 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 4769806) is 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)c(Cl)c1C(F)(F)F.

What is the InChIKey of 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?

The InChIKey is RVVHEEHEYQMTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF6N5O/c1-27-13(16(21,22)23)11(17)12(26-27)14(29)24-5-2-6-28-9(8-3-4-8)7-10(25-28)15(18,19)20/h7-8H,2-6H2,1H3,(H,24,29).

What are the key properties of 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?

4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 443.78 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4769806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).