N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

C24H19ClF3N5O4 — CID 19503854

About N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19503854) has the molecular formula C24H19ClF3N5O4 and a molecular weight of 533.89 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
• PubChem CID: 19503854
• Molecular Formula: C24H19ClF3N5O4
• Molecular Weight: 533.89 g/mol
• Exact Mass: 533.11
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
• SMILES: Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)c2n1
• InChI: InChI=1S/C24H19ClF3N5O4/c1-12-6-17(4-5-20(12)25)37-18-9-15(8-16(10-18)33(35)36)30-21(34)11-32-23-22(14(3)31-32)19(24(26,27)28)7-13(2)29-23/h4-10H,11H2,1-3H3,(H,30,34)
• InChIKey: VGLMXUZDLDGBPJ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.89
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19503854) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide.

What is the SMILES notation for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)c2n1.

What is the InChIKey of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?

The InChIKey is VGLMXUZDLDGBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O4/c1-12-6-17(4-5-20(12)25)37-18-9-15(8-16(10-18)33(35)36)30-21(34)11-32-23-22(14(3)31-32)19(24(26,27)28)7-13(2)29-23/h4-10H,11H2,1-3H3,(H,30,34).

What are the key properties of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide?

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 533.89 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19503854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).