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

C12H16N4O5 — CID 19522301

IUPACethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H16N4O5/c1-4-21-12(18)5-8(2)13-11(17)7-15-6-10(16(19)20)9(3)14-15/h5-6H,4,7H2,1-3H3,(H,13,17)/b8-5+
InChIKeyHFVXTKMTYGCGIX-VMPITWQZSA-N
MW296.28 g/mol
LogP0.68
Rot. Bonds6

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

ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate (PubChem CID 19522301) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
PubChem CID19522301
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Nameethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H16N4O5/c1-4-21-12(18)5-8(2)13-11(17)7-15-6-10(16(19)20)9(3)14-15/h5-6H,4,7H2,1-3H3,(H,13,17)/b8-5+
InChIKeyHFVXTKMTYGCGIX-VMPITWQZSA-N
XLogP0.68
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.68
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-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19521688
ethyl (E)-3-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19529470
ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
CID 6152088
ethyl (E)-3-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]but-2-enoate
CID 19565725
ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
CID 19478495
N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522099
N-(3-aminopropyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19621086
ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522163
3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole
CID 130657515
ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19564127
ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
CID 6119297
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19333218

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate (CID 19522301) is ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)Cn1cc([N+](=O)[O-])c(C)n1.
What is the InChIKey of ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
The InChIKey is HFVXTKMTYGCGIX-VMPITWQZSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-4-21-12(18)5-8(2)13-11(17)7-15-6-10(16(19)20)9(3)14-15/h5-6H,4,7H2,1-3H3,(H,13,17)/b8-5+.
What are the key properties of ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate?
ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate has a molecular weight of 296.28 g/mol, XLogP of 0.68, 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-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate is sourced from PubChem (CID 19522301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).