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

C22H20BrF3N4O — CID 1002730

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

(5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1002730) has the molecular formula C22H20BrF3N4O and a molecular weight of 493.33 g/mol. Its IUPAC name is (5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1002730
• Molecular Formula: C22H20BrF3N4O
• Molecular Weight: 493.33 g/mol
• Exact Mass: 492.08
• IUPAC Name: (5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)cc1
• InChI: InChI=1S/C22H20BrF3N4O/c1-2-13-3-9-16(10-4-13)27-21(31)18-12-20-28-17(14-5-7-15(23)8-6-14)11-19(22(24,25)26)30(20)29-18/h3-10,12,17,19,28H,2,11H2,1H3,(H,27,31)/t17-,19-/m1/s1
• InChIKey: UIWSAIGJANIFQY-IEBWSBKVSA-N
• XLogP: 6.12
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.33
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1002730) is (5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CCc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(Br)cc2)N3)cc1.

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

The InChIKey is UIWSAIGJANIFQY-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H20BrF3N4O/c1-2-13-3-9-16(10-4-13)27-21(31)18-12-20-28-17(14-5-7-15(23)8-6-14)11-19(22(24,25)26)30(20)29-18/h3-10,12,17,19,28H,2,11H2,1H3,(H,27,31)/t17-,19-/m1/s1.

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

(5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-5-(4-bromophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1002730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).