ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate

C12H15ClN4O5 — CID 19529470

IUPACethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C12H15ClN4O5/c1-4-22-10(19)5-7(2)14-9(18)6-16-8(3)11(13)12(15-16)17(20)21/h5H,4,6H2,1-3H3,(H,14,18)/b7-5+
InChIKeyFIUZAPPGLSOLGO-FNORWQNLSA-N
MW330.73 g/mol
LogP1.34
Rot. Bonds6

About ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate

ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate (PubChem CID 19529470) has the molecular formula C12H15ClN4O5 and a molecular weight of 330.73 g/mol. Its IUPAC name is ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
PubChem CID19529470
Molecular FormulaC12H15ClN4O5
Molecular Weight330.73 g/mol
Exact Mass330.07
IUPAC Nameethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C12H15ClN4O5/c1-4-22-10(19)5-7(2)14-9(18)6-16-8(3)11(13)12(15-16)17(20)21/h5H,4,6H2,1-3H3,(H,14,18)/b7-5+
InChIKeyFIUZAPPGLSOLGO-FNORWQNLSA-N
XLogP1.34
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19522301
ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19521688
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073
ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
CID 6152088
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
CID 19529447
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 749103
ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
CID 6119297
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529503
ethyl (E)-3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
CID 19526296
ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19568376
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19529510
ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19263755

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate (CID 19529470) is ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
The InChIKey is FIUZAPPGLSOLGO-FNORWQNLSA-N. The full InChI is InChI=1S/C12H15ClN4O5/c1-4-22-10(19)5-7(2)14-9(18)6-16-8(3)11(13)12(15-16)17(20)21/h5H,4,6H2,1-3H3,(H,14,18)/b7-5+.
What are the key properties of ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate has a molecular weight of 330.73 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 19529470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).