4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one

C26H34N6O4 — CID 118541987

IUPAC4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one
SMILESCC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1.CC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1
InChIInChI=1S/2C13H17N3O2/c2*1-9(2)16-12(17)13(15-18,10(3)14-16)11-7-5-4-6-8-11/h2*4-9,15,18H,1-3H3
InChIKeyOWPNBKCDGUNBDO-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.97
Rot. Bonds6

About 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one

4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one (PubChem CID 118541987) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one
PubChem CID118541987
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one
SMILESCC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1.CC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1
InChIInChI=1S/2C13H17N3O2/c2*1-9(2)16-12(17)13(15-18,10(3)14-16)11-7-5-4-6-8-11/h2*4-9,15,18H,1-3H3
InChIKeyOWPNBKCDGUNBDO-UHFFFAOYSA-N
XLogP2.97
TPSA129.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.97
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)-2,5-dimethyl-4-phenylpyrazol-3-one
CID 118537970
4-chloro-4-(2-chlorobenzoyl)-5-methyl-2-propan-2-ylpyrazol-3-one
CID 54381660
(5S)-5-methyl-3-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylimidazolidine-2,4-dione
CID 2528049
5,5-diphenyl-1-propan-2-yl-3-trimethylsilylimidazolidine-2,4-dione
CID 140848569
[(S)-phenyl-(3,4,4-trimethyl-5-oxopyrazol-1-yl)methyl]urea
CID 30182764
4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one
CID 118541979
(5R)-3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2527796
diethyl (E)-2-[(1,3-dimethyl-5-oxo-4-phenylpyrazol-4-yl)amino]but-2-enedioate
CID 46899691
5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one
CID 140791558
4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one
CID 123992447
5,5-diphenyl-1-propan-2-yl-3-triphenylsilylimidazolidine-2,4-dione
CID 140848438
(5R)-5-methyl-3-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-5-phenylimidazolidine-2,4-dione
CID 7916777

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one (CID 118541987) is 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one is CC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1.CC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1.
What is the InChIKey of 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one?
The InChIKey is OWPNBKCDGUNBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17N3O2/c2*1-9(2)16-12(17)13(15-18,10(3)14-16)11-7-5-4-6-8-11/h2*4-9,15,18H,1-3H3.
What are the key properties of 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one?
4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one has a molecular weight of 494.60 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 118541987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).