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

C14H20N4O5 — CID 19568376

IUPACethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)C(C)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H20N4O5/c1-5-23-13(19)6-10(3)15-14(20)9(2)8-17-11(4)7-12(16-17)18(21)22/h6-7,9H,5,8H2,1-4H3,(H,15,20)/b10-6+
InChIKeyUFNQSPRTQLXEGE-UXBLZVDNSA-N
MW324.34 g/mol
LogP1.32
Rot. Bonds7

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

ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate (PubChem CID 19568376) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
PubChem CID19568376
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Nameethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)C(C)Cn1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H20N4O5/c1-5-23-13(19)6-10(3)15-14(20)9(2)8-17-11(4)7-12(16-17)18(21)22/h6-7,9H,5,8H2,1-4H3,(H,15,20)/b10-6+
InChIKeyUFNQSPRTQLXEGE-UXBLZVDNSA-N
XLogP1.32
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.32
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-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19564127
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
ethyl 4,5-dimethyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568239
2-methyl-N-(4-methyl-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566686
(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926
ethyl (E)-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19521688
(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 51391159
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4774933
N-[4-(difluoromethoxy)-2-methylphenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568325

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate (CID 19568376) is ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)C(C)Cn1nc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate?
The InChIKey is UFNQSPRTQLXEGE-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-5-23-13(19)6-10(3)15-14(20)9(2)8-17-11(4)7-12(16-17)18(21)22/h6-7,9H,5,8H2,1-4H3,(H,15,20)/b10-6+.
What are the key properties of ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate?
ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate has a molecular weight of 324.34 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate is sourced from PubChem (CID 19568376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).