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

C22H19ClF4N4O — CID 136772297

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

(5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136772297) has the molecular formula C22H19ClF4N4O and a molecular weight of 466.87 g/mol. Its IUPAC name is (5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136772297
• Molecular Formula: C22H19ClF4N4O
• Molecular Weight: 466.87 g/mol
• Exact Mass: 466.12
• IUPAC Name: (5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C22H19ClF4N4O/c1-12(13-5-3-2-4-6-13)28-21(32)19-18(23)20-29-16(14-7-9-15(24)10-8-14)11-17(22(25,26)27)31(20)30-19/h2-10,12,16-17,29H,11H2,1H3,(H,28,32)/t12-,16-,17-/m1/s1
• InChIKey: WVCYMMICQFYOKM-CSMYWGQOSA-N
• XLogP: 5.83
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.87
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136772297) is (5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is C[C@@H](NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F)c1ccccc1.

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

The InChIKey is WVCYMMICQFYOKM-CSMYWGQOSA-N. The full InChI is InChI=1S/C22H19ClF4N4O/c1-12(13-5-3-2-4-6-13)28-21(32)19-18(23)20-29-16(14-7-9-15(24)10-8-14)11-17(22(25,26)27)31(20)30-19/h2-10,12,16-17,29H,11H2,1H3,(H,28,32)/t12-,16-,17-/m1/s1.

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

(5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 466.87 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136772297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).