N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H15Cl2F3N4O2 — CID 4197978

About N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4197978) has the molecular formula C20H15Cl2F3N4O2 and a molecular weight of 471.27 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 4197978
• Molecular Formula: C20H15Cl2F3N4O2
• Molecular Weight: 471.27 g/mol
• Exact Mass: 470.05
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C20H15Cl2F3N4O2/c21-11-3-1-10(2-4-11)13-8-17(20(23,24)25)29-18(26-13)9-15(28-29)19(31)27-14-7-12(22)5-6-16(14)30/h1-7,9,13,17,26,30H,8H2,(H,27,31)
• InChIKey: WQFCVTGAOFUDLL-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.27
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4197978) is N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Cl)ccc1O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2.

What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is WQFCVTGAOFUDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O2/c21-11-3-1-10(2-4-11)13-8-17(20(23,24)25)29-18(26-13)9-15(28-29)19(31)27-14-7-12(22)5-6-16(14)30/h1-7,9,13,17,26,30H,8H2,(H,27,31).

What are the key properties of N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 471.27 g/mol, XLogP of 5.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4197978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).