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

C22H18F6N6O — CID 19450001

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

N-[(1-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19450001) has the molecular formula C22H18F6N6O and a molecular weight of 496.42 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19450001
• Molecular Formula: C22H18F6N6O
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.14
• IUPAC Name: N-[(1-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCn1ccc(CN(C)C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)n1
• InChI: InChI=1S/C22H18F6N6O/c1-3-33-9-8-15(30-33)12-32(2)20(35)17-11-19-29-16(13-4-6-14(23)7-5-13)10-18(34(19)31-17)21(24,25)22(26,27)28/h4-11H,3,12H2,1-2H3
• InChIKey: VYWKZDGKBCOPRN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 68.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
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-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(1-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19450001) is N-[(1-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for N-[(1-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1ccc(CN(C)C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)n1.

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

The InChIKey is VYWKZDGKBCOPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6O/c1-3-33-9-8-15(30-33)12-32(2)20(35)17-11-19-29-16(13-4-6-14(23)7-5-13)10-18(34(19)31-17)21(24,25)22(26,27)28/h4-11H,3,12H2,1-2H3.

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

N-[(1-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 496.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethylpyrazol-3-yl)methyl]-5-(4-fluorophenyl)-N-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19450001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).