2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide

C23H21N5O3 — CID 19511477

IUPAC2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3n2)c(C)n1
InChIInChI=1S/C23H21N5O3/c1-4-27-13-19(15(3)26-27)22-12-18(17-7-5-6-8-21(17)24-22)23(29)25-20-10-9-16(28(30)31)11-14(20)2/h5-13H,4H2,1-3H3,(H,25,29)
InChIKeyUTFQWWDUJVOTTF-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.90
Rot. Bonds5

About 2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide

2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide (PubChem CID 19511477) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
PubChem CID19511477
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3n2)c(C)n1
InChIInChI=1S/C23H21N5O3/c1-4-27-13-19(15(3)26-27)22-12-18(17-7-5-6-8-21(17)24-22)23(29)25-20-10-9-16(28(30)31)11-14(20)2/h5-13H,4H2,1-3H3,(H,25,29)
InChIKeyUTFQWWDUJVOTTF-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-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19512081
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(4-methoxy-2-nitrophenyl)quinoline-4-carboxamide
CID 19515707
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511520
2-(4-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 2930757
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(2-hydroxy-4-nitrophenyl)quinoline-4-carboxamide
CID 19512305
2-(1,3-dimethylpyrazol-4-yl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
CID 19511746
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511597
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 19511666
2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 5189265
2-(1,3-dimethylpyrazol-4-yl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 19511939
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-methyl-5-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazol-4-yl]quinoline-4-carboxamide
CID 19511661
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511596

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide (CID 19511477) is 2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c3ccccc3n2)c(C)n1.
What is the InChIKey of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
The InChIKey is UTFQWWDUJVOTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-4-27-13-19(15(3)26-27)22-12-18(17-7-5-6-8-21(17)24-22)23(29)25-20-10-9-16(28(30)31)11-14(20)2/h5-13H,4H2,1-3H3,(H,25,29).
What are the key properties of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide?
2-(1-ethyl-3-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-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 19511477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).