ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate

C8H12N4O4 — CID 114988498

IUPACethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-2-16-7(13)3-4-9-6-5-10-11-8(6)12(14)15/h5,9H,2-4H2,1H3,(H,10,11)
InChIKeyLLDICRVYCPIETL-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.68
Rot. Bonds6

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

ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate (PubChem CID 114988498) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate
PubChem CID114988498
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Nameethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-2-16-7(13)3-4-9-6-5-10-11-8(6)12(14)15/h5,9H,2-4H2,1H3,(H,10,11)
InChIKeyLLDICRVYCPIETL-UHFFFAOYSA-N
XLogP0.68
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.68
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

N-methyl-2-[(5-nitro-1H-pyrazol-4-yl)amino]acetamide
CID 82238086
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide
CID 114996232
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 4-[(5-chloro-6-oxo-1H-pyridazin-4-yl)amino]butanoate
CID 78913338
N-cyclopropyl-N'-(5-nitro-1H-pyrazol-4-yl)ethane-1,2-diamine
CID 115001791
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
N-(2-cyclohexylethyl)-5-nitro-1H-pyrazol-4-amine
CID 114990616
5-nitro-N-(2-piperidin-1-ylethyl)-1H-pyrazol-4-amine
CID 54967766
ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate
CID 47439641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate (CID 114988498) is ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate is CCOC(=O)CCNc1cn[nH]c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate?
The InChIKey is LLDICRVYCPIETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-2-16-7(13)3-4-9-6-5-10-11-8(6)12(14)15/h5,9H,2-4H2,1H3,(H,10,11).
What are the key properties of ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate?
ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate has a molecular weight of 228.21 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate is sourced from PubChem (CID 114988498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).