7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H20F2N4O2 — CID 4916166

About 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4916166) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 4916166
• Molecular Formula: C21H20F2N4O2
• Molecular Weight: 398.41 g/mol
• Exact Mass: 398.16
• IUPAC Name: 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C#CC(C)(CC)NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12
• InChI: InChI=1S/C21H20F2N4O2/c1-5-21(3,6-2)26-20(28)15-12-24-27-17(18(22)23)11-16(25-19(15)27)13-7-9-14(29-4)10-8-13/h1,7-12,18H,6H2,2-4H3,(H,26,28)
• InChIKey: HCDMYPYTVPEQEP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.41
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4916166) is 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is C#CC(C)(CC)NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12.

What is the InChIKey of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HCDMYPYTVPEQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-5-21(3,6-2)26-20(28)15-12-24-27-17(18(22)23)11-16(25-19(15)27)13-7-9-14(29-4)10-8-13/h1,7-12,18H,6H2,2-4H3,(H,26,28).

What are the key properties of 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(3-methylpent-1-yn-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4916166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).