3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H12Cl2F3N5O3 — CID 3124916

About 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3124916) has the molecular formula C21H12Cl2F3N5O3 and a molecular weight of 510.26 g/mol. Its IUPAC name is 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3124916
• Molecular Formula: C21H12Cl2F3N5O3
• Molecular Weight: 510.26 g/mol
• Exact Mass: 509.03
• IUPAC Name: 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)c(Cl)c3n2)cc1
• InChI: InChI=1S/C21H12Cl2F3N5O3/c1-10-2-4-11(5-3-10)15-9-16(21(24,25)26)30-19(27-15)17(23)18(29-30)20(32)28-14-7-6-12(31(33)34)8-13(14)22/h2-9H,1H3,(H,28,32)
• InChIKey: GHVCQYLBLLQJJN-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.26
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3124916) is 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc([N+](=O)[O-])cc4Cl)c(Cl)c3n2)cc1.

What is the InChIKey of 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is GHVCQYLBLLQJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F3N5O3/c1-10-2-4-11(5-3-10)15-9-16(21(24,25)26)30-19(27-15)17(23)18(29-30)20(32)28-14-7-6-12(31(33)34)8-13(14)22/h2-9H,1H3,(H,28,32).

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

3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 510.26 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3124916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).