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

C13H18N4O5 — CID 19564127

IUPACethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)C(C)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O5/c1-4-22-12(18)5-10(3)15-13(19)9(2)7-16-8-11(6-14-16)17(20)21/h5-6,8-9H,4,7H2,1-3H3,(H,15,19)/b10-5+
InChIKeyWZWKPPCEGXDGJJ-BJMVGYQFSA-N
MW310.31 g/mol
LogP1.01
Rot. Bonds7

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

ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate (PubChem CID 19564127) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
PubChem CID19564127
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Nameethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)C(C)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H18N4O5/c1-4-22-12(18)5-10(3)15-13(19)9(2)7-16-8-11(6-14-16)17(20)21/h5-6,8-9H,4,7H2,1-3H3,(H,15,19)/b10-5+
InChIKeyWZWKPPCEGXDGJJ-BJMVGYQFSA-N
XLogP1.01
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.01
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-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19568376
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19564176
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562469
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562533
4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
CID 19562474
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562440
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19564188
ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19522301
ethyl 4-[2-[3-methyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19564194
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
CID 19478495

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate (CID 19564127) is ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)C(C)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate?
The InChIKey is WZWKPPCEGXDGJJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-4-22-12(18)5-10(3)15-13(19)9(2)7-16-8-11(6-14-16)17(20)21/h5-6,8-9H,4,7H2,1-3H3,(H,15,19)/b10-5+.
What are the key properties of ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate?
ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate has a molecular weight of 310.31 g/mol, XLogP of 1.01, 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-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate is sourced from PubChem (CID 19564127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).