N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide

C30H27N5O4 — CID 19511520

About N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19511520) has the molecular formula C30H27N5O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
• PubChem CID: 19511520
• Molecular Formula: C30H27N5O4
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
• SMILES: CCn1cc(-c2cc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)c3ccccc3n2)c(C)n1
• InChI: InChI=1S/C30H27N5O4/c1-5-34-17-27(20(4)33-34)29-16-26(25-8-6-7-9-28(25)32-29)30(36)31-21-13-22(35(37)38)15-24(14-21)39-23-11-18(2)10-19(3)12-23/h6-17H,5H2,1-4H3,(H,31,36)
• InChIKey: WQRISIAQCKEDNN-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	7.00
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-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?

The IUPAC name of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 19511520) is N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.

What is the SMILES notation for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?

The canonical SMILES for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3cc(Oc4cc(C)cc(C)c4)cc([N+](=O)[O-])c3)c3ccccc3n2)c(C)n1.

What is the InChIKey of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?

The InChIKey is WQRISIAQCKEDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4/c1-5-34-17-27(20(4)33-34)29-16-26(25-8-6-7-9-28(25)32-29)30(36)31-21-13-22(35(37)38)15-24(14-21)39-23-11-18(2)10-19(3)12-23/h6-17H,5H2,1-4H3,(H,31,36).

What are the key properties of N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19511520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).