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

C22H20ClF3N4O4 — CID 1127961

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

(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1127961) has the molecular formula C22H20ClF3N4O4 and a molecular weight of 496.87 g/mol. Its IUPAC name is (5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1127961
• Molecular Formula: C22H20ClF3N4O4
• Molecular Weight: 496.87 g/mol
• Exact Mass: 496.11
• IUPAC Name: (5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1OC
• InChI: InChI=1S/C22H20ClF3N4O4/c1-33-15-7-6-11(8-16(15)34-2)14-10-17(22(24,25)26)30-20(28-14)18(23)19(29-30)21(32)27-12-4-3-5-13(31)9-12/h3-9,14,17,28,31H,10H2,1-2H3,(H,27,32)/t14-,17+/m1/s1
• InChIKey: IQNYMUJQFOUBOU-PBHICJAKSA-N
• XLogP: 5.17
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.87
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1127961) is (5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cccc(O)c4)c(Cl)c3N2)cc1OC.

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

The InChIKey is IQNYMUJQFOUBOU-PBHICJAKSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4/c1-33-15-7-6-11(8-16(15)34-2)14-10-17(22(24,25)26)30-20(28-14)18(23)19(29-30)21(32)27-12-4-3-5-13(31)9-12/h3-9,14,17,28,31H,10H2,1-2H3,(H,27,32)/t14-,17+/m1/s1.

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

(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 496.87 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-N-(3-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1127961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).