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

C28H22ClN5O4 — CID 19511958

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

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19511958) has the molecular formula C28H22ClN5O4 and a molecular weight of 527.97 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
• PubChem CID: 19511958
• Molecular Formula: C28H22ClN5O4
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
• SMILES: Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2cc(-c3cn(C)nc3C)nc3ccccc23)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H22ClN5O4/c1-16-10-18(29)8-9-27(16)38-21-12-19(11-20(13-21)34(36)37)30-28(35)23-14-26(24-15-33(3)32-17(24)2)31-25-7-5-4-6-22(23)25/h4-15H,1-3H3,(H,30,35)
• InChIKey: VDNKBISYWBPSDX-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	6.86
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-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide?

The IUPAC name of N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19511958) is N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide.

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

The canonical SMILES for N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1cc(Cl)ccc1Oc1cc(NC(=O)c2cc(-c3cn(C)nc3C)nc3ccccc23)cc([N+](=O)[O-])c1.

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

The InChIKey is VDNKBISYWBPSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O4/c1-16-10-18(29)8-9-27(16)38-21-12-19(11-20(13-21)34(36)37)30-28(35)23-14-26(24-15-33(3)32-17(24)2)31-25-7-5-4-6-22(23)25/h4-15H,1-3H3,(H,30,35).

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

N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 527.97 g/mol, XLogP of 6.86, 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-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19511958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).