ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate

C11H14N4O5 — CID 19478495

IUPACethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C11H14N4O5/c1-4-20-9(16)5-7(2)13-11(17)10-8(15(18)19)6-12-14(10)3/h5-6H,4H2,1-3H3,(H,13,17)/b7-5+
InChIKeyLRGFLQZDQNPCOY-FNORWQNLSA-N
MW282.26 g/mol
LogP0.52
Rot. Bonds5

About ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate

ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate (PubChem CID 19478495) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
PubChem CID19478495
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Nameethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C11H14N4O5/c1-4-20-9(16)5-7(2)13-11(17)10-8(15(18)19)6-12-14(10)3/h5-6H,4H2,1-3H3,(H,13,17)/b7-5+
InChIKeyLRGFLQZDQNPCOY-FNORWQNLSA-N
XLogP0.52
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.52
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-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
CID 6119297
ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
CID 6152088
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
ethyl (E)-3-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19262876
1-methyl-4-nitro-N,N-bis(prop-2-enyl)pyrazole-5-carboxamide
CID 19577196
ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19263755
N-(4-ethylphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478340
ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19564127
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478554
1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide
CID 19478382
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate (CID 19478495) is ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1c([N+](=O)[O-])cnn1C.
What is the InChIKey of ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate?
The InChIKey is LRGFLQZDQNPCOY-FNORWQNLSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-4-20-9(16)5-7(2)13-11(17)10-8(15(18)19)6-12-14(10)3/h5-6H,4H2,1-3H3,(H,13,17)/b7-5+.
What are the key properties of ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate?
ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate has a molecular weight of 282.26 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 19478495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).