4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one

C22H26N6O4 — CID 118541979

IUPAC4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one
SMILESCN1N=C(c2ccccc2)C(C)(NO)C1=O.CN1N=C(c2ccccc2)C(C)(NO)C1=O
InChIInChI=1S/2C11H13N3O2/c2*1-11(13-16)9(12-14(2)10(11)15)8-6-4-3-5-7-8/h2*3-7,13,16H,1-2H3
InChIKeyHMFFZWGSMDPQRH-UHFFFAOYSA-N
MW438.49 g/mol
LogP1.20
Rot. Bonds4

About 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one

4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one (PubChem CID 118541979) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one
PubChem CID118541979
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one
SMILESCN1N=C(c2ccccc2)C(C)(NO)C1=O.CN1N=C(c2ccccc2)C(C)(NO)C1=O
InChIInChI=1S/2C11H13N3O2/c2*1-11(13-16)9(12-14(2)10(11)15)8-6-4-3-5-7-8/h2*3-7,13,16H,1-2H3
InChIKeyHMFFZWGSMDPQRH-UHFFFAOYSA-N
XLogP1.20
TPSA129.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one
CID 118538344
4-amino-2,4-dimethyl-5-phenylpyrazol-3-one
CID 13014952
2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one
CID 118538602
4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
CID 118538432
4-(hydroxyamino)-2,5-dimethyl-4-phenylpyrazol-3-one
CID 118537970
2-methyl-4,5-diphenyl-4-prop-2-enylpyrazol-3-one
CID 102577871
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
CID 118538517
tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118542242
1'-methyl-3-phenylspiro[azirine-2,3'-indole]-2'-one
CID 132527977
N-[[4-[4-(hydroxymethyl)-1,4-dimethyl-5-oxopyrazol-3-yl]phenyl]-methyl-oxo-λ6-sulfanylidene]acetamide
CID 159904412
4-(hydroxyamino)-4-methyl-3-pyridin-4-yl-1H-pyrazol-5-one
CID 118538570
1,4-dimethyl-3,6-diphenyl-1,2,4,5-tetrazine
CID 621971

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one (CID 118541979) is 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one is CN1N=C(c2ccccc2)C(C)(NO)C1=O.CN1N=C(c2ccccc2)C(C)(NO)C1=O.
What is the InChIKey of 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one?
The InChIKey is HMFFZWGSMDPQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13N3O2/c2*1-11(13-16)9(12-14(2)10(11)15)8-6-4-3-5-7-8/h2*3-7,13,16H,1-2H3.
What are the key properties of 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one?
4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one has a molecular weight of 438.49 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one is sourced from PubChem (CID 118541979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).