N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H22F3N7O3 — CID 19282688

About N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19282688) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19282688
• Molecular Formula: C23H22F3N7O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCn4nc(C)c([N+](=O)[O-])c4C)cc3n2)cc1C
• InChI: InChI=1S/C23H22F3N7O3/c1-12-5-6-16(9-13(12)2)17-10-19(23(24,25)26)32-20(28-17)11-18(30-32)22(34)27-7-8-31-15(4)21(33(35)36)14(3)29-31/h5-6,9-11H,7-8H2,1-4H3,(H,27,34)
• InChIKey: JZJOABAFJSRWID-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 120.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19282688) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCn4nc(C)c([N+](=O)[O-])c4C)cc3n2)cc1C.

What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is JZJOABAFJSRWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-12-5-6-16(9-13(12)2)17-10-19(23(24,25)26)32-20(28-17)11-18(30-32)22(34)27-7-8-31-15(4)21(33(35)36)14(3)29-31/h5-6,9-11H,7-8H2,1-4H3,(H,27,34).

What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19282688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).