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

C23H21N5O3 — CID 19512081

IUPAC2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
SMILESCCn1ncc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3n2)c1C
InChIInChI=1S/C23H21N5O3/c1-4-27-15(3)19(13-24-27)22-12-18(17-7-5-6-8-21(17)25-22)23(29)26-20-10-9-16(28(30)31)11-14(20)2/h5-13H,4H2,1-3H3,(H,26,29)
InChIKeyIXUZIWTUGYBZSO-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.90
Rot. Bonds5

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

2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide (PubChem CID 19512081) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
PubChem CID19512081
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
SMILESCCn1ncc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3n2)c1C
InChIInChI=1S/C23H21N5O3/c1-4-27-15(3)19(13-24-27)22-12-18(17-7-5-6-8-21(17)25-22)23(29)26-20-10-9-16(28(30)31)11-14(20)2/h5-13H,4H2,1-3H3,(H,26,29)
InChIKeyIXUZIWTUGYBZSO-UHFFFAOYSA-N
XLogP4.90
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide
CID 19512305
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19511477
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-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
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-5-methylpyrazol-4-yl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)quinoline-4-carboxamide
CID 19512302
2-(1-ethyl-5-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19512119
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(3-hydroxyphenyl)quinoline-4-carboxamide
CID 19512303
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide (CID 19512081) is 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide is CCn1ncc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3n2)c1C.
What is the InChIKey of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
The InChIKey is IXUZIWTUGYBZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-4-27-15(3)19(13-24-27)22-12-18(17-7-5-6-8-21(17)25-22)23(29)26-20-10-9-16(28(30)31)11-14(20)2/h5-13H,4H2,1-3H3,(H,26,29).
What are the key properties of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 19512081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).