(5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H20ClF3N4O2 — CID 135885982

About (5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135885982) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is (5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 135885982
• Molecular Formula: C22H20ClF3N4O2
• Molecular Weight: 464.88 g/mol
• Exact Mass: 464.12
• IUPAC Name: (5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: C[C@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1
• InChI: InChI=1S/C22H20ClF3N4O2/c1-12(31)14-3-2-4-16(9-14)27-21(32)18-11-20-28-17(13-5-7-15(23)8-6-13)10-19(22(24,25)26)30(20)29-18/h2-9,11-12,17,19,28,31H,10H2,1H3,(H,27,32)/t12-,17+,19-/m0/s1
• InChIKey: VBVSMZMCPRYGGR-WILYLXEWSA-N
• XLogP: 5.50
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.88
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135885982) is (5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is C[C@H](O)c1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(Cl)cc2)N3)c1.

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

The InChIKey is VBVSMZMCPRYGGR-WILYLXEWSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-12(31)14-3-2-4-16(9-14)27-21(32)18-11-20-28-17(13-5-7-15(23)8-6-13)10-19(22(24,25)26)30(20)29-18/h2-9,11-12,17,19,28,31H,10H2,1H3,(H,27,32)/t12-,17+,19-/m0/s1.

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

(5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-5-(4-chlorophenyl)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135885982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).