2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide

C22H19N5O4 — CID 19512305

IUPAC2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide
SMILESCCn1ncc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3O)c3ccccc3n2)c1C
InChIInChI=1S/C22H19N5O4/c1-3-26-13(2)17(12-23-26)20-11-16(15-6-4-5-7-18(15)24-20)22(29)25-19-9-8-14(27(30)31)10-21(19)28/h4-12,28H,3H2,1-2H3,(H,25,29)
InChIKeyFXGYZFLUXDHMFT-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.29
Rot. Bonds5

About 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide

2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide (PubChem CID 19512305) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide
PubChem CID19512305
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide
SMILESCCn1ncc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3O)c3ccccc3n2)c1C
InChIInChI=1S/C22H19N5O4/c1-3-26-13(2)17(12-23-26)20-11-16(15-6-4-5-7-18(15)24-20)22(29)25-19-9-8-14(27(30)31)10-21(19)28/h4-12,28H,3H2,1-2H3,(H,25,29)
InChIKeyFXGYZFLUXDHMFT-UHFFFAOYSA-N
XLogP4.29
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19512081
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)quinoline-4-carboxamide
CID 19512302
N-(2,3-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512000
N-(2,6-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512043
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(3-hydroxyphenyl)quinoline-4-carboxamide
CID 19512303
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512127
methyl 1-ethyl-4-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]pyrazole-3-carboxylate
CID 19512247
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19511477
2-(1-ethyl-5-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19512119
2-(1,5-dimethylpyrazol-4-yl)-N-[5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-ethylpyrazol-4-yl]quinoline-4-carboxamide
CID 19512586
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 19512079
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]quinoline-4-carboxamide
CID 19512183

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide (CID 19512305) is 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide is CCn1ncc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3O)c3ccccc3n2)c1C.
What is the InChIKey of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide?
The InChIKey is FXGYZFLUXDHMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-3-26-13(2)17(12-23-26)20-11-16(15-6-4-5-7-18(15)24-20)22(29)25-19-9-8-14(27(30)31)10-21(19)28/h4-12,28H,3H2,1-2H3,(H,25,29).
What are the key properties of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide?
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 19512305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).