7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H19F2IN4O — CID 3145608

About 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 3145608) has the molecular formula C21H19F2IN4O and a molecular weight of 508.31 g/mol. Its IUPAC name is 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 3145608
• Molecular Formula: C21H19F2IN4O
• Molecular Weight: 508.31 g/mol
• Exact Mass: 508.06
• IUPAC Name: 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(C2CC(C(F)F)n3ncc(C(=O)Nc4cccc(I)c4)c3N2)cc1
• InChI: InChI=1S/C21H19F2IN4O/c1-12-5-7-13(8-6-12)17-10-18(19(22)23)28-20(27-17)16(11-25-28)21(29)26-15-4-2-3-14(24)9-15/h2-9,11,17-19,27H,10H2,1H3,(H,26,29)
• InChIKey: JPQIBUOLUSULNJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.31
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 3145608) is 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C2CC(C(F)F)n3ncc(C(=O)Nc4cccc(I)c4)c3N2)cc1.

What is the InChIKey of 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JPQIBUOLUSULNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2IN4O/c1-12-5-7-13(8-6-12)17-10-18(19(22)23)28-20(27-17)16(11-25-28)21(29)26-15-4-2-3-14(24)9-15/h2-9,11,17-19,27H,10H2,1H3,(H,26,29).

What are the key properties of 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 508.31 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 3145608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).