2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one

C6H11N3O3 — CID 175713847

IUPAC2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(NO)C(=O)C1CCO
InChIInChI=1S/C6H11N3O3/c1-4-5(2-3-10)6(11)9(7-4)8-12/h5,8,10,12H,2-3H2,1H3
InChIKeyVNLDWINSMHRIBZ-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.90
Rot. Bonds3

About 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one

2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 175713847) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one
PubChem CID175713847
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(NO)C(=O)C1CCO
InChIInChI=1S/C6H11N3O3/c1-4-5(2-3-10)6(11)9(7-4)8-12/h5,8,10,12H,2-3H2,1H3
InChIKeyVNLDWINSMHRIBZ-UHFFFAOYSA-N
XLogP-0.90
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one (CID 175713847) is 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(NO)C(=O)C1CCO.
What is the InChIKey of 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is VNLDWINSMHRIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-4-5(2-3-10)6(11)9(7-4)8-12/h5,8,10,12H,2-3H2,1H3.
What are the key properties of 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one?
2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 173.17 g/mol, XLogP of -0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxyamino)-4-(2-hydroxyethyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 175713847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).