5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one

C14H19N3O2 — CID 118538517

IUPAC5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccccc2)C(=O)C1(C)NO
InChIInChI=1S/C14H19N3O2/c1-13(2,3)11-14(4,16-19)12(18)17(15-11)10-8-6-5-7-9-10/h5-9,16,19H,1-4H3
InChIKeyQEEAINGKLYWDAP-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.17
Rot. Bonds2

About 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one

5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one (PubChem CID 118538517) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
PubChem CID118538517
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
SMILESCC(C)(C)C1=NN(c2ccccc2)C(=O)C1(C)NO
InChIInChI=1S/C14H19N3O2/c1-13(2,3)11-14(4,16-19)12(18)17(15-11)10-8-6-5-7-9-10/h5-9,16,19H,1-4H3
InChIKeyQEEAINGKLYWDAP-UHFFFAOYSA-N
XLogP2.17
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one (CID 118538517) is 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one is CC(C)(C)C1=NN(c2ccccc2)C(=O)C1(C)NO.
What is the InChIKey of 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one?
The InChIKey is QEEAINGKLYWDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-13(2,3)11-14(4,16-19)12(18)17(15-11)10-8-6-5-7-9-10/h5-9,16,19H,1-4H3.
What are the key properties of 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one?
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one has a molecular weight of 261.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 118538517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).