ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate

C8H12N4O4 — CID 14847074

IUPACethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate
SMILESCCOC(=O)CNc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-3-16-6(13)4-9-8-7(12(14)15)5(2)10-11-8/h3-4H2,1-2H3,(H2,9,10,11)
InChIKeyJELZJAOHVSZZPQ-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.60
Rot. Bonds5

About ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate

ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate (PubChem CID 14847074) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate
PubChem CID14847074
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Nameethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate
SMILESCCOC(=O)CNc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-3-16-6(13)4-9-8-7(12(14)15)5(2)10-11-8/h3-4H2,1-2H3,(H2,9,10,11)
InChIKeyJELZJAOHVSZZPQ-UHFFFAOYSA-N
XLogP0.60
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-nitro-N-prop-2-enyl-1H-pyrazol-3-amine
CID 3104739
ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate
CID 80899244
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
ethyl 2-[(5-amino-2-methyl-1H-imidazol-4-yl)amino]acetate
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ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate
CID 142740113
ethyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]acetate
CID 80789885
ethyl 2-[(1-methyl-3-nitro-2-oxoquinolin-4-yl)amino]acetate
CID 12737477
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate?
The IUPAC name of ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate (CID 14847074) is ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate is CCOC(=O)CNc1n[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate?
The InChIKey is JELZJAOHVSZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-3-16-6(13)4-9-8-7(12(14)15)5(2)10-11-8/h3-4H2,1-2H3,(H2,9,10,11).
What are the key properties of ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate?
ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate has a molecular weight of 228.21 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetate is sourced from PubChem (CID 14847074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).