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

C18H13Cl2F3N4O2S — CID 1126828

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

(5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1126828) has the molecular formula C18H13Cl2F3N4O2S and a molecular weight of 477.30 g/mol. Its IUPAC name is (5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1126828
• Molecular Formula: C18H13Cl2F3N4O2S
• Molecular Weight: 477.30 g/mol
• Exact Mass: 476.01
• IUPAC Name: (5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1cc(Cl)ccc1O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F
• InChI: InChI=1S/C18H13Cl2F3N4O2S/c19-8-3-4-11(28)9(6-8)25-17(29)15-14(20)16-24-10(12-2-1-5-30-12)7-13(18(21,22)23)27(16)26-15/h1-6,10,13,24,28H,7H2,(H,25,29)/t10-,13-/m0/s1
• InChIKey: CRZYYTCVZLFJIZ-GWCFXTLKSA-N
• XLogP: 5.87
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.30
LogP ≤ 5	5.87
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 (5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1126828) is (5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Cl)ccc1O)c1nn2c(c1Cl)N[C@H](c1cccs1)C[C@H]2C(F)(F)F.

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

The InChIKey is CRZYYTCVZLFJIZ-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O2S/c19-8-3-4-11(28)9(6-8)25-17(29)15-14(20)16-24-10(12-2-1-5-30-12)7-13(18(21,22)23)27(16)26-15/h1-6,10,13,24,28H,7H2,(H,25,29)/t10-,13-/m0/s1.

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

(5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 477.30 g/mol, XLogP of 5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-3-chloro-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1126828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).