(5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H20ClF3N6O — CID 1141586

About (5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1141586) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is (5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1141586
• Molecular Formula: C20H20ClF3N6O
• Molecular Weight: 452.87 g/mol
• Exact Mass: 452.13
• IUPAC Name: (5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C20H20ClF3N6O/c1-11-13(10-29(2)27-11)9-25-19(31)16-8-18-26-15(12-3-5-14(21)6-4-12)7-17(20(22,23)24)30(18)28-16/h3-6,8,10,15,17,26H,7,9H2,1-2H3,(H,25,31)/t15-,17-/m0/s1
• InChIKey: LXSVPCRFEUCQFU-RDJZCZTQSA-N
• XLogP: 4.17
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.87
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1141586) is (5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(C)cc1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2.

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

The InChIKey is LXSVPCRFEUCQFU-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c1-11-13(10-29(2)27-11)9-25-19(31)16-8-18-26-15(12-3-5-14(21)6-4-12)7-17(20(22,23)24)30(18)28-16/h3-6,8,10,15,17,26H,7,9H2,1-2H3,(H,25,31)/t15-,17-/m0/s1.

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

(5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 452.87 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-5-(4-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1141586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).