4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C19H14BrF3N4O4 — CID 19481033

About 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481033) has the molecular formula C19H14BrF3N4O4 and a molecular weight of 499.24 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 19481033
• Molecular Formula: C19H14BrF3N4O4
• Molecular Weight: 499.24 g/mol
• Exact Mass: 498.02
• IUPAC Name: 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Cc1ccccc1Oc1cc(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C19H14BrF3N4O4/c1-10-5-3-4-6-14(10)31-13-8-11(7-12(9-13)27(29)30)24-18(28)16-15(20)17(19(21,22)23)25-26(16)2/h3-9H,1-2H3,(H,24,28)
• InChIKey: AYYIVAZVNCZQLO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.24
LogP ≤ 5	5.46
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 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481033) is 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2c(Br)c(C(F)(F)F)nn2C)cc([N+](=O)[O-])c1.

What is the InChIKey of 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is AYYIVAZVNCZQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N4O4/c1-10-5-3-4-6-14(10)31-13-8-11(7-12(9-13)27(29)30)24-18(28)16-15(20)17(19(21,22)23)25-26(16)2/h3-9H,1-2H3,(H,24,28).

What are the key properties of 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 499.24 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).