N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H24BrF3N6O — CID 19330196

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19330196) has the molecular formula C24H24BrF3N6O and a molecular weight of 549.40 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19330196
• Molecular Formula: C24H24BrF3N6O
• Molecular Weight: 549.40 g/mol
• Exact Mass: 548.11
• IUPAC Name: N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4nc(C)c(Br)c4C)cc3n2)cc1C
• InChI: InChI=1S/C24H24BrF3N6O/c1-13-6-7-17(10-14(13)2)18-11-20(24(26,27)28)34-21(30-18)12-19(32-34)23(35)29-8-5-9-33-16(4)22(25)15(3)31-33/h6-7,10-12H,5,8-9H2,1-4H3,(H,29,35)
• InChIKey: VTRRCMUBNDQTJG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.40
LogP ≤ 5	5.43
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-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19330196) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4nc(C)c(Br)c4C)cc3n2)cc1C.

What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is VTRRCMUBNDQTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF3N6O/c1-13-6-7-17(10-14(13)2)18-11-20(24(26,27)28)34-21(30-18)12-19(32-34)23(35)29-8-5-9-33-16(4)22(25)15(3)31-33/h6-7,10-12H,5,8-9H2,1-4H3,(H,29,35).

What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 549.40 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19330196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).