N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H18BrF3N6O — CID 19460043

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19460043) has the molecular formula C21H18BrF3N6O and a molecular weight of 507.31 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19460043
• Molecular Formula: C21H18BrF3N6O
• Molecular Weight: 507.31 g/mol
• Exact Mass: 506.07
• IUPAC Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn(CCCNC(=O)c2cnn3c(C(F)F)cc(-c4ccc(F)cc4)nc23)cc1Br
• InChI: InChI=1S/C21H18BrF3N6O/c1-12-16(22)11-30(29-12)8-2-7-26-21(32)15-10-27-31-18(19(24)25)9-17(28-20(15)31)13-3-5-14(23)6-4-13/h3-6,9-11,19H,2,7-8H2,1H3,(H,26,32)
• InChIKey: FVLAPFODCBRWIL-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.31
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19460043) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(CCCNC(=O)c2cnn3c(C(F)F)cc(-c4ccc(F)cc4)nc23)cc1Br.

What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is FVLAPFODCBRWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N6O/c1-12-16(22)11-30(29-12)8-2-7-26-21(32)15-10-27-31-18(19(24)25)9-17(28-20(15)31)13-3-5-14(23)6-4-13/h3-6,9-11,19H,2,7-8H2,1H3,(H,26,32).

What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 507.31 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19460043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).