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

C32H28BrClF3N5O4 — CID 135680206

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

(5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135680206) has the molecular formula C32H28BrClF3N5O4 and a molecular weight of 718.96 g/mol. Its IUPAC name is (5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 135680206
• Molecular Formula: C32H28BrClF3N5O4
• Molecular Weight: 718.96 g/mol
• Exact Mass: 717.10
• IUPAC Name: (5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1cc(Oc2ccc(Cl)cc2C2CCCCC2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2
• InChI: InChI=1S/C32H28BrClF3N5O4/c33-20-8-6-19(7-9-20)26-16-29(32(35,36)37)41-30(39-26)17-27(40-41)31(43)38-22-13-23(42(44)45)15-24(14-22)46-28-11-10-21(34)12-25(28)18-4-2-1-3-5-18/h6-15,17-18,26,29,39H,1-5,16H2,(H,38,43)/t26-,29+/m0/s1
• InChIKey: RIYRKPLIAGOZBS-LITSAYRRSA-N
• XLogP: 9.96
• TPSA: 111.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.96
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135680206) is (5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Oc2ccc(Cl)cc2C2CCCCC2)cc([N+](=O)[O-])c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2.

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

The InChIKey is RIYRKPLIAGOZBS-LITSAYRRSA-N. The full InChI is InChI=1S/C32H28BrClF3N5O4/c33-20-8-6-19(7-9-20)26-16-29(32(35,36)37)41-30(39-26)17-27(40-41)31(43)38-22-13-23(42(44)45)15-24(14-22)46-28-11-10-21(34)12-25(28)18-4-2-1-3-5-18/h6-15,17-18,26,29,39H,1-5,16H2,(H,38,43)/t26-,29+/m0/s1.

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

(5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 718.96 g/mol, XLogP of 9.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-5-(4-bromophenyl)-N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135680206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).