ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate

C21H22N4O3 — CID 19511921

IUPACethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12
InChIInChI=1S/C21H22N4O3/c1-5-28-20(26)10-13(2)22-21(27)16-11-19(17-12-25(4)24-14(17)3)23-18-9-7-6-8-15(16)18/h6-12H,5H2,1-4H3,(H,22,27)/b13-10+
InChIKeyKNHZIGHHPMAKFP-JLHYYAGUSA-N
MW378.43 g/mol
LogP3.14
Rot. Bonds5

About ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate

ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate (PubChem CID 19511921) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
PubChem CID19511921
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Nameethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12
InChIInChI=1S/C21H22N4O3/c1-5-28-20(26)10-13(2)22-21(27)16-11-19(17-12-25(4)24-14(17)3)23-18-9-7-6-8-15(16)18/h6-12H,5H2,1-4H3,(H,22,27)/b13-10+
InChIKeyKNHZIGHHPMAKFP-JLHYYAGUSA-N
XLogP3.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511719
N-(2,6-dichlorophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511727
dimethyl 5-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19511697
2-(1,3-dimethylpyrazol-4-yl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinoline-4-carboxamide
CID 19511932
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511922
methyl 2-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19511808
2-(1,3-dimethylpyrazol-4-yl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]quinoline-4-carboxamide
CID 92627008
2-(1,3-dimethylpyrazol-4-yl)-N-[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 19511939
ethyl 4-[2-[4-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19511990
N-[1-(1-adamantyl)propyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19584390
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511890
2-(1,3-dimethylpyrazol-4-yl)-N-(4-methyl-2-nitrophenyl)quinoline-4-carboxamide
CID 19511746

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate (CID 19511921) is ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12.
What is the InChIKey of ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate?
The InChIKey is KNHZIGHHPMAKFP-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-5-28-20(26)10-13(2)22-21(27)16-11-19(17-12-25(4)24-14(17)3)23-18-9-7-6-8-15(16)18/h6-12H,5H2,1-4H3,(H,22,27)/b13-10+.
What are the key properties of ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate?
ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 19511921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).