N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H13ClF6N6O — CID 19455890

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19455890) has the molecular formula C20H13ClF6N6O and a molecular weight of 502.81 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19455890
• Molecular Formula: C20H13ClF6N6O
• Molecular Weight: 502.81 g/mol
• Exact Mass: 502.07
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(C(F)(F)C(F)(F)F)n2nc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)cc2n1
• InChI: InChI=1S/C20H13ClF6N6O/c1-10-4-16(19(23,24)20(25,26)27)33-17(29-10)6-15(31-33)18(34)30-13-7-28-32(9-13)8-11-2-3-12(22)5-14(11)21/h2-7,9H,8H2,1H3,(H,30,34)
• InChIKey: FDNPJGUCDVBNNW-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.81
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19455890) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)C(F)(F)F)n2nc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)cc2n1.

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

The InChIKey is FDNPJGUCDVBNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF6N6O/c1-10-4-16(19(23,24)20(25,26)27)33-17(29-10)6-15(31-33)18(34)30-13-7-28-32(9-13)8-11-2-3-12(22)5-14(11)21/h2-7,9H,8H2,1H3,(H,30,34).

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 502.81 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19455890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).