N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide

C22H19N5O4 — CID 19513014

IUPACN-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(-c3cnn(C)c3)nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O4/c1-3-31-15-8-9-19(21(10-15)27(29)30)25-22(28)17-11-20(14-12-23-26(2)13-14)24-18-7-5-4-6-16(17)18/h4-13H,3H2,1-2H3,(H,25,28)
InChIKeyQSOMEUUSXFAUFA-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.19
Rot. Bonds6

About N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide

N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19513014) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19513014
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cc(-c3cnn(C)c3)nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O4/c1-3-31-15-8-9-19(21(10-15)27(29)30)25-22(28)17-11-20(14-12-23-26(2)13-14)24-18-7-5-4-6-16(17)18/h4-13H,3H2,1-2H3,(H,25,28)
InChIKeyQSOMEUUSXFAUFA-UHFFFAOYSA-N
XLogP4.19
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.19
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-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-phenylquinoline-4-carboxamide
CID 3680478
2-(4-ethylphenyl)-N-(4-methoxy-2-nitrophenyl)quinoline-4-carboxamide
CID 4216201
N-(4-methoxy-2-nitrophenyl)-2-(3-propoxyphenyl)quinoline-4-carboxamide
CID 3304811
N-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19513019
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(4-methoxy-2-nitrophenyl)quinoline-4-carboxamide
CID 19515707
2-(4-ethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)quinoline-4-carboxamide
CID 1290094
2-(1-methylpyrazol-4-yl)-N-propylquinoline-4-carboxamide
CID 19513031
2-(1-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19513034
2-(1,3-dimethylpyrazol-4-yl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
CID 19511746
N-(3-chloro-2-methylphenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512920
2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5054571
N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518514

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 19513014) is N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide is CCOc1ccc(NC(=O)c2cc(-c3cnn(C)c3)nc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is QSOMEUUSXFAUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-3-31-15-8-9-19(21(10-15)27(29)30)25-22(28)17-11-20(14-12-23-26(2)13-14)24-18-7-5-4-6-16(17)18/h4-13H,3H2,1-2H3,(H,25,28).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19513014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).