N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C17H21BrF3N5O — CID 19563995

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19563995) has the molecular formula C17H21BrF3N5O and a molecular weight of 448.29 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• PubChem CID: 19563995
• Molecular Formula: C17H21BrF3N5O
• Molecular Weight: 448.29 g/mol
• Exact Mass: 447.09
• IUPAC Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
• SMILES: Cc1nn(CCCNC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)cc1Br
• InChI: InChI=1S/C17H21BrF3N5O/c1-11-13(18)10-25(23-11)7-2-6-22-16(27)5-8-26-14(12-3-4-12)9-15(24-26)17(19,20)21/h9-10,12H,2-8H2,1H3,(H,22,27)
• InChIKey: NIWWBIKKSXQDTK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.29
LogP ≤ 5	3.64
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 N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?

The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19563995) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

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

The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1nn(CCCNC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)cc1Br.

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

The InChIKey is NIWWBIKKSXQDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3N5O/c1-11-13(18)10-25(23-11)7-2-6-22-16(27)5-8-26-14(12-3-4-12)9-15(24-26)17(19,20)21/h9-10,12H,2-8H2,1H3,(H,22,27).

What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 448.29 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19563995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).