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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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).