(5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H22ClF3N4O4 — CID 1127574

About (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1127574) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 1127574
• Molecular Formula: C23H22ClF3N4O4
• Molecular Weight: 510.90 g/mol
• Exact Mass: 510.13
• IUPAC Name: (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1cc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc(OC)c1OC
• InChI: InChI=1S/C23H22ClF3N4O4/c1-33-17-7-12(8-18(34-2)20(17)35-3)16-10-19(23(25,26)27)31-21(30-16)15(11-28-31)22(32)29-14-6-4-5-13(24)9-14/h4-9,11,16,19,30H,10H2,1-3H3,(H,29,32)/t16-,19-/m1/s1
• InChIKey: HWTPTXCANBKNFD-VQIMIIECSA-N
• XLogP: 5.47
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1127574) is (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cccc(Cl)c4)c3N2)cc(OC)c1OC.

What is the InChIKey of (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HWTPTXCANBKNFD-VQIMIIECSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4/c1-33-17-7-12(8-18(34-2)20(17)35-3)16-10-19(23(25,26)27)31-21(30-16)15(11-28-31)22(32)29-14-6-4-5-13(24)9-14/h4-9,11,16,19,30H,10H2,1-3H3,(H,29,32)/t16-,19-/m1/s1.

What are the key properties of (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

(5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 510.90 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-N-(3-chlorophenyl)-7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1127574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).