7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H18ClF2N5O4 — CID 19458091

About 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19458091) has the molecular formula C23H18ClF2N5O4 and a molecular weight of 501.88 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19458091
• Molecular Formula: C23H18ClF2N5O4
• Molecular Weight: 501.88 g/mol
• Exact Mass: 501.10
• IUPAC Name: 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(C)c(Oc2cc(NC(=O)c3cc4nc(C)cc(C(F)(F)Cl)n4n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C23H18ClF2N5O4/c1-12-4-5-13(2)19(6-12)35-17-9-15(8-16(10-17)31(33)34)28-22(32)18-11-21-27-14(3)7-20(23(24,25)26)30(21)29-18/h4-11H,1-3H3,(H,28,32)
• InChIKey: VQFCQEYLQZXCOC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.88
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19458091) is 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3cc4nc(C)cc(C(F)(F)Cl)n4n3)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is VQFCQEYLQZXCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O4/c1-12-4-5-13(2)19(6-12)35-17-9-15(8-16(10-17)31(33)34)28-22(32)18-11-21-27-14(3)7-20(23(24,25)26)30(21)29-18/h4-11H,1-3H3,(H,28,32).

What are the key properties of 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 501.88 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19458091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).