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

C28H23N5O4 — CID 19518661

IUPAC2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3cc(Oc4ccccc4C)cc([N+](=O)[O-])c3)c3ccccc3n2)cn1
InChIInChI=1S/C28H23N5O4/c1-3-32-17-19(16-29-32)26-15-24(23-9-5-6-10-25(23)31-26)28(34)30-20-12-21(33(35)36)14-22(13-20)37-27-11-7-4-8-18(27)2/h4-17H,3H2,1-2H3,(H,30,34)
InChIKeyVVZMIRJEUQCIPH-UHFFFAOYSA-N
MW493.52 g/mol
LogP6.38
Rot. Bonds7

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

2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide (PubChem CID 19518661) has the molecular formula C28H23N5O4 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide
PubChem CID19518661
Molecular FormulaC28H23N5O4
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3cc(Oc4ccccc4C)cc([N+](=O)[O-])c3)c3ccccc3n2)cn1
InChIInChI=1S/C28H23N5O4/c1-3-32-17-19(16-29-32)26-15-24(23-9-5-6-10-25(23)31-26)28(34)30-20-12-21(33(35)36)14-22(13-20)37-27-11-7-4-8-18(27)2/h4-17H,3H2,1-2H3,(H,30,34)
InChIKeyVVZMIRJEUQCIPH-UHFFFAOYSA-N
XLogP6.38
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518653
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511520
N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide
CID 3107712
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512127
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511958
2-(1-ethylpyrazol-4-yl)quinoline-4-carbohydrazide
CID 7017788
N-ethyl-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518786
2-(1-ethylpyrazol-4-yl)-N-(2-hydroxyphenyl)quinoline-4-carboxamide
CID 19518526
1-methyl-4-[[3-(2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazole-3-carboxylic acid
CID 19498633
N-(1,5-dimethylpyrazol-4-yl)-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518625
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518692
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19518695

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide (CID 19518661) is 2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3cc(Oc4ccccc4C)cc([N+](=O)[O-])c3)c3ccccc3n2)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide?
The InChIKey is VVZMIRJEUQCIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4/c1-3-32-17-19(16-29-32)26-15-24(23-9-5-6-10-25(23)31-26)28(34)30-20-12-21(33(35)36)14-22(13-20)37-27-11-7-4-8-18(27)2/h4-17H,3H2,1-2H3,(H,30,34).
What are the key properties of 2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide?
2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide is sourced from PubChem (CID 19518661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).