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

C21H15F6N7O2 — CID 19412625

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

N-(3-carbamoyl-1-ethylpyrazol-4-yl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19412625) has the molecular formula C21H15F6N7O2 and a molecular weight of 511.39 g/mol. Its IUPAC name is N-(3-carbamoyl-1-ethylpyrazol-4-yl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamoyl-1-ethylpyrazol-4-yl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19412625
• Molecular Formula: C21H15F6N7O2
• Molecular Weight: 511.39 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-(3-carbamoyl-1-ethylpyrazol-4-yl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCn1cc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)c(C(N)=O)n1
• InChI: InChI=1S/C21H15F6N7O2/c1-2-33-9-14(17(32-33)18(28)35)30-19(36)13-8-16-29-12(10-3-5-11(22)6-4-10)7-15(34(16)31-13)20(23,24)21(25,26)27/h3-9H,2H2,1H3,(H2,28,35)(H,30,36)
• InChIKey: JGJZJQUROXPEHT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 120.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.39
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-carbamoyl-1-ethylpyrazol-4-yl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19412625) is N-(3-carbamoyl-1-ethylpyrazol-4-yl)-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-carbamoyl-1-ethylpyrazol-4-yl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-(3-carbamoyl-1-ethylpyrazol-4-yl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1cc(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)c(C(N)=O)n1.

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

The InChIKey is JGJZJQUROXPEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N7O2/c1-2-33-9-14(17(32-33)18(28)35)30-19(36)13-8-16-29-12(10-3-5-11(22)6-4-10)7-15(34(16)31-13)20(23,24)21(25,26)27/h3-9H,2H2,1H3,(H2,28,35)(H,30,36).

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

N-(3-carbamoyl-1-ethylpyrazol-4-yl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 511.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamoyl-1-ethylpyrazol-4-yl)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19412625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).