ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate

C8H12N4O3 — CID 18355211

IUPACethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1/N=C(\C)NO
InChIInChI=1S/C8H12N4O3/c1-3-15-8(13)6-4-9-11-7(6)10-5(2)12-14/h4,14H,3H2,1-2H3,(H2,9,10,11,12)
InChIKeyZVJPKHNXZGGBKC-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.62
Rot. Bonds3

About ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate

ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate (PubChem CID 18355211) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate
PubChem CID18355211
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Nameethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1/N=C(\C)NO
InChIInChI=1S/C8H12N4O3/c1-3-15-8(13)6-4-9-11-7(6)10-5(2)12-14/h4,14H,3H2,1-2H3,(H2,9,10,11,12)
InChIKeyZVJPKHNXZGGBKC-UHFFFAOYSA-N
XLogP0.62
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-ethyl-1H-pyrazol-5-yl)-N-hydroxyethanimidamide
CID 22864853
ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate
CID 135528316
3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid
CID 110480106
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
ethyl 5-[(2-amino-2-methylpropanoyl)amino]-1H-pyrazole-4-carboxylate
CID 110479995
ethyl 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1H-pyrazole-4-carboxylate
CID 110482748
4-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-4-oxobutanoic acid
CID 15703585
ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
CID 110470734
ethyl 5-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxylate
CID 175411581
ethyl 5-(2-amino-2-ethoxyethenyl)-1H-pyrazole-4-carboxylate
CID 70087855
ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate
CID 123571430
ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
CID 145046879

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate (CID 18355211) is ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1/N=C(\C)NO.
What is the InChIKey of ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate?
The InChIKey is ZVJPKHNXZGGBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-3-15-8(13)6-4-9-11-7(6)10-5(2)12-14/h4,14H,3H2,1-2H3,(H2,9,10,11,12).
What are the key properties of ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate has a molecular weight of 212.21 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 18355211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).