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

C17H17BrClF3N4O2 — CID 2166719

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

(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2166719) has the molecular formula C17H17BrClF3N4O2 and a molecular weight of 481.70 g/mol. Its IUPAC name is (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 2166719
• Molecular Formula: C17H17BrClF3N4O2
• Molecular Weight: 481.70 g/mol
• Exact Mass: 480.02
• IUPAC Name: (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COCCNC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F
• InChI: InChI=1S/C17H17BrClF3N4O2/c1-28-7-6-23-16(27)14-13(19)15-24-11(9-2-4-10(18)5-3-9)8-12(17(20,21)22)26(15)25-14/h2-5,11-12,24H,6-8H2,1H3,(H,23,27)/t11-,12+/m0/s1
• InChIKey: BVCBDDCXBSAZHB-NWDGAFQWSA-N
• XLogP: 4.34
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.70
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2166719) is (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

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

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

The InChIKey is BVCBDDCXBSAZHB-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H17BrClF3N4O2/c1-28-7-6-23-16(27)14-13(19)15-24-11(9-2-4-10(18)5-3-9)8-12(17(20,21)22)26(15)25-14/h2-5,11-12,24H,6-8H2,1H3,(H,23,27)/t11-,12+/m0/s1.

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

(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 481.70 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2166719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).