(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H14ClF3N4O2S — CID 1127359

About (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1127359) has the molecular formula C18H14ClF3N4O2S and a molecular weight of 442.85 g/mol. Its IUPAC name is (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 1127359
• Molecular Formula: C18H14ClF3N4O2S
• Molecular Weight: 442.85 g/mol
• Exact Mass: 442.05
• IUPAC Name: (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cc(Cl)ccc1O)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F
• InChI: InChI=1S/C18H14ClF3N4O2S/c19-9-3-4-13(27)11(6-9)25-17(28)10-8-23-26-15(18(20,21)22)7-12(24-16(10)26)14-2-1-5-29-14/h1-6,8,12,15,24,27H,7H2,(H,25,28)/t12-,15-/m1/s1
• InChIKey: RQFQCESTUKGTTQ-IUODEOHRSA-N
• XLogP: 5.22
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.85
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1127359) is (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc(Cl)ccc1O)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F.

What is the InChIKey of (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RQFQCESTUKGTTQ-IUODEOHRSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2S/c19-9-3-4-13(27)11(6-9)25-17(28)10-8-23-26-15(18(20,21)22)7-12(24-16(10)26)14-2-1-5-29-14/h1-6,8,12,15,24,27H,7H2,(H,25,28)/t12-,15-/m1/s1.

What are the key properties of (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 442.85 g/mol, XLogP of 5.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1127359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).