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

C16H16BrF6N5O — CID 4769624

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

4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4769624) has the molecular formula C16H16BrF6N5O and a molecular weight of 488.23 g/mol. Its IUPAC name is 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 4769624
• Molecular Formula: C16H16BrF6N5O
• Molecular Weight: 488.23 g/mol
• Exact Mass: 487.04
• IUPAC Name: 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Cn1nc(C(F)(F)F)c(Br)c1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
• InChI: InChI=1S/C16H16BrF6N5O/c1-27-12(11(17)13(26-27)16(21,22)23)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: KONUAMOJRMZEJM-UHFFFAOYSA-N
• XLogP: 4.11
• 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	488.23
LogP ≤ 5	4.11
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-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4769624) is 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.

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

The InChIKey is KONUAMOJRMZEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF6N5O/c1-27-12(11(17)13(26-27)16(21,22)23)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-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?

4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 488.23 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4769624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).