(5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H22ClF3N6O — CID 1258126

About (5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1258126) has the molecular formula C25H22ClF3N6O and a molecular weight of 514.94 g/mol. Its IUPAC name is (5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1258126
• Molecular Formula: C25H22ClF3N6O
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.15
• IUPAC Name: (5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C25H22ClF3N6O/c1-33(15-16-3-9-19(10-4-16)34-12-2-11-30-34)24(36)21-14-23-31-20(17-5-7-18(26)8-6-17)13-22(25(27,28)29)35(23)32-21/h2-12,14,20,22,31H,13,15H2,1H3/t20-,22+/m0/s1
• InChIKey: WKJCXBBTAOVJSL-RBBKRZOGSA-N
• XLogP: 5.65
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1258126) is (5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)cc1)N2.

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

The InChIKey is WKJCXBBTAOVJSL-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H22ClF3N6O/c1-33(15-16-3-9-19(10-4-16)34-12-2-11-30-34)24(36)21-14-23-31-20(17-5-7-18(26)8-6-17)13-22(25(27,28)29)35(23)32-21/h2-12,14,20,22,31H,13,15H2,1H3/t20-,22+/m0/s1.

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

(5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 514.94 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-5-(4-chlorophenyl)-N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1258126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).