(5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C31H27ClF3N5O6 — CID 136748079

About (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136748079) has the molecular formula C31H27ClF3N5O6 and a molecular weight of 658.03 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136748079
• Molecular Formula: C31H27ClF3N5O6
• Molecular Weight: 658.03 g/mol
• Exact Mass: 657.16
• IUPAC Name: (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1OC
• InChI: InChI=1S/C31H27ClF3N5O6/c1-44-24-9-7-18(11-25(24)45-2)23-15-26(31(33,34)35)39-29(37-23)27(32)28(38-39)30(41)36-19-12-20(40(42)43)14-22(13-19)46-21-8-6-16-4-3-5-17(16)10-21/h6-14,23,26,37H,3-5,15H2,1-2H3,(H,36,41)/t23-,26-/m1/s1
• InChIKey: WFXYOFDUQQANJC-ZEQKJWHPSA-N
• XLogP: 7.66
• TPSA: 129.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.03
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136748079) is (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)c(Cl)c3N2)cc1OC.

What is the InChIKey of (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is WFXYOFDUQQANJC-ZEQKJWHPSA-N. The full InChI is InChI=1S/C31H27ClF3N5O6/c1-44-24-9-7-18(11-25(24)45-2)23-15-26(31(33,34)35)39-29(37-23)27(32)28(38-39)30(41)36-19-12-20(40(42)43)14-22(13-19)46-21-8-6-16-4-3-5-17(16)10-21/h6-14,23,26,37H,3-5,15H2,1-2H3,(H,36,41)/t23-,26-/m1/s1.

What are the key properties of (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 658.03 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136748079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).