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

C23H20F6N6O — CID 19295376

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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19295376) has the molecular formula C23H20F6N6O and a molecular weight of 510.44 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19295376
• Molecular Formula: C23H20F6N6O
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(C)n(CCCNC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)n1
• InChI: InChI=1S/C23H20F6N6O/c1-13-10-14(2)34(32-13)9-3-8-30-21(36)18-12-20-31-17(15-4-6-16(24)7-5-15)11-19(35(20)33-18)22(25,26)23(27,28)29/h4-7,10-12H,3,8-9H2,1-2H3,(H,30,36)
• InChIKey: XTSVOTGTJHIAIJ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19295376) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n(CCCNC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)n1.

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

The InChIKey is XTSVOTGTJHIAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O/c1-13-10-14(2)34(32-13)9-3-8-30-21(36)18-12-20-31-17(15-4-6-16(24)7-5-15)11-19(35(20)33-18)22(25,26)23(27,28)29/h4-7,10-12H,3,8-9H2,1-2H3,(H,30,36).

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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 510.44 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19295376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).