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

C31H23ClF3N5O6 — CID 3124922

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

3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3124922) has the molecular formula C31H23ClF3N5O6 and a molecular weight of 654.00 g/mol. Its IUPAC name is 3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3124922
• Molecular Formula: C31H23ClF3N5O6
• Molecular Weight: 654.00 g/mol
• Exact Mass: 653.13
• IUPAC Name: 3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cc(Oc5ccc6c(c5)CCC6)cc([N+](=O)[O-])c4)c(Cl)c3n2)cc1OC
• InChI: InChI=1S/C31H23ClF3N5O6/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/h6-15H,3-5H2,1-2H3,(H,36,41)
• InChIKey: YVCQTSQITOSXFA-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 130.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.00
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
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 3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3124922) is 3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(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 3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is YVCQTSQITOSXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF3N5O6/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/h6-15H,3-5H2,1-2H3,(H,36,41).

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

3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 654.00 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3124922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).