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

C16H26N6O8 — CID 129057125

IUPACethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)CC1(NO)C(=O)NN=C1C.CCOC(=O)CC1(NO)C(=O)NN=C1C
InChIInChI=1S/2C8H13N3O4/c2*1-3-15-6(12)4-8(11-14)5(2)9-10-7(8)13/h2*11,14H,3-4H2,1-2H3,(H,10,13)
InChIKeyDURHJHCHELGXJP-UHFFFAOYSA-N
MW430.42 g/mol
LogP-1.67
Rot. Bonds8

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

ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate (PubChem CID 129057125) has the molecular formula C16H26N6O8 and a molecular weight of 430.42 g/mol. Its IUPAC name is ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate
PubChem CID129057125
Molecular FormulaC16H26N6O8
Molecular Weight430.42 g/mol
Exact Mass430.18
IUPAC Nameethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)CC1(NO)C(=O)NN=C1C.CCOC(=O)CC1(NO)C(=O)NN=C1C
InChIInChI=1S/2C8H13N3O4/c2*1-3-15-6(12)4-8(11-14)5(2)9-10-7(8)13/h2*11,14H,3-4H2,1-2H3,(H,10,13)
InChIKeyDURHJHCHELGXJP-UHFFFAOYSA-N
XLogP-1.67
TPSA200.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.42
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate (CID 129057125) is ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate is CCOC(=O)CC1(NO)C(=O)NN=C1C.CCOC(=O)CC1(NO)C(=O)NN=C1C.
What is the InChIKey of ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate?
The InChIKey is DURHJHCHELGXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13N3O4/c2*1-3-15-6(12)4-8(11-14)5(2)9-10-7(8)13/h2*11,14H,3-4H2,1-2H3,(H,10,13).
What are the key properties of ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate?
ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate has a molecular weight of 430.42 g/mol, XLogP of -1.67, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(hydroxyamino)-3-methyl-5-oxo-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 129057125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).