N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

C29H24ClN5O4 — CID 19512743

About N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512743) has the molecular formula C29H24ClN5O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
• PubChem CID: 19512743
• Molecular Formula: C29H24ClN5O4
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.15
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
• SMILES: Cc1cc(Oc2cc(NC(=O)c3cc(-c4c(C)nn(C)c4C)nc4ccccc34)cc([N+](=O)[O-])c2)ccc1Cl
• InChI: InChI=1S/C29H24ClN5O4/c1-16-11-21(9-10-25(16)30)39-22-13-19(12-20(14-22)35(37)38)31-29(36)24-15-27(28-17(2)33-34(4)18(28)3)32-26-8-6-5-7-23(24)26/h5-15H,1-4H3,(H,31,36)
• InChIKey: BIAGIHHPNNVEEG-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	7.17
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-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512743) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.

What is the SMILES notation for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1cc(Oc2cc(NC(=O)c3cc(-c4c(C)nn(C)c4C)nc4ccccc34)cc([N+](=O)[O-])c2)ccc1Cl.

What is the InChIKey of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?

The InChIKey is BIAGIHHPNNVEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O4/c1-16-11-21(9-10-25(16)30)39-22-13-19(12-20(14-22)35(37)38)31-29(36)24-15-27(28-17(2)33-34(4)18(28)3)32-26-8-6-5-7-23(24)26/h5-15H,1-4H3,(H,31,36).

What are the key properties of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 542.00 g/mol, XLogP of 7.17, 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-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).