5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one

C15H21N3O2 — CID 118537952

IUPAC5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2ccc(C(C)(C)C)cc2)C(C)(NO)C1=O
InChIInChI=1S/C15H21N3O2/c1-14(2,3)11-8-6-10(7-9-11)12-15(4,17-20)13(19)18(5)16-12/h6-9,17,20H,1-5H3
InChIKeyNBDOIACQIUWFQB-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.90
Rot. Bonds2

About 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one

5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (PubChem CID 118537952) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
PubChem CID118537952
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
SMILESCN1N=C(c2ccc(C(C)(C)C)cc2)C(C)(NO)C1=O
InChIInChI=1S/C15H21N3O2/c1-14(2,3)11-8-6-10(7-9-11)12-15(4,17-20)13(19)18(5)16-12/h6-9,17,20H,1-5H3
InChIKeyNBDOIACQIUWFQB-UHFFFAOYSA-N
XLogP1.90
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.90
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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Related Compounds

4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one
CID 118541979
4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one
CID 118538250
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
CID 118538517
2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one
CID 118538602
5-(4-tert-butylphenyl)-5-methyl-3-(2-pyridin-4-ylethyl)imidazolidine-2,4-dione
CID 75858248
4-[3-tert-butyl-4-(hydroxyamino)-1-methyl-5-oxopyrazol-4-yl]-N,N-dimethylbenzamide
CID 118538085
3-[(4-tert-butylphenyl)methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 4084225
(5S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178166
4-(4-tert-butylphenyl)-1,4-dimethylpiperidine
CID 118133394
2-amino-4-(4-tert-butylphenyl)-4-methyl-1H-imidazol-5-one
CID 82997227
(5S)-5-(4-tert-butylphenyl)-5-methylimidazolidine-2,4-dione
CID 2387110
1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid
CID 64906263

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The IUPAC name of 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one (CID 118537952) is 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is CN1N=C(c2ccc(C(C)(C)C)cc2)C(C)(NO)C1=O.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
The InChIKey is NBDOIACQIUWFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-14(2,3)11-8-6-10(7-9-11)12-15(4,17-20)13(19)18(5)16-12/h6-9,17,20H,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one?
5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one has a molecular weight of 275.35 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one is sourced from PubChem (CID 118537952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).