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

C28H22ClN5O4 — CID 19518653

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19518653) has the molecular formula C28H22ClN5O4 and a molecular weight of 527.97 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
• PubChem CID: 19518653
• Molecular Formula: C28H22ClN5O4
• Molecular Weight: 527.97 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
• SMILES: CCn1cc(-c2cc(C(=O)Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)c3ccccc3n2)cn1
• InChI: InChI=1S/C28H22ClN5O4/c1-3-33-16-18(15-30-33)27-14-24(23-6-4-5-7-26(23)32-27)28(35)31-19-11-20(34(36)37)13-22(12-19)38-21-8-9-25(29)17(2)10-21/h4-16H,3H2,1-2H3,(H,31,35)
• InChIKey: RMTGIJPBYWIBQN-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.97
LogP ≤ 5	7.03
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-ethylpyrazol-4-yl)quinoline-4-carboxamide?

The IUPAC name of N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19518653) is N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide.

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

The canonical SMILES for N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3cc(Oc4ccc(Cl)c(C)c4)cc([N+](=O)[O-])c3)c3ccccc3n2)cn1.

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

The InChIKey is RMTGIJPBYWIBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O4/c1-3-33-16-18(15-30-33)27-14-24(23-6-4-5-7-26(23)32-27)28(35)31-19-11-20(34(36)37)13-22(12-19)38-21-8-9-25(29)17(2)10-21/h4-16H,3H2,1-2H3,(H,31,35).

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

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 527.97 g/mol, XLogP of 7.03, 7 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-ethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19518653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).