4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one

C15H20N4O3 — CID 123992447

IUPAC4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one
SMILESCON=C(C)C1(NO)C(=O)N(c2ccccc2)N=C1C(C)C
InChIInChI=1S/C15H20N4O3/c1-10(2)13-15(18-21,11(3)17-22-4)14(20)19(16-13)12-8-6-5-7-9-12/h5-10,18,21H,1-4H3
InChIKeyBYGCJVVSVQIJIV-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.79
Rot. Bonds5

About 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one

4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one (PubChem CID 123992447) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one
PubChem CID123992447
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Name4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one
SMILESCON=C(C)C1(NO)C(=O)N(c2ccccc2)N=C1C(C)C
InChIInChI=1S/C15H20N4O3/c1-10(2)13-15(18-21,11(3)17-22-4)14(20)19(16-13)12-8-6-5-7-9-12/h5-10,18,21H,1-4H3
InChIKeyBYGCJVVSVQIJIV-UHFFFAOYSA-N
XLogP1.79
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one
CID 118538560
2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one
CID 140791545
1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea
CID 140883251
tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
CID 140883259
5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one
CID 140791558
(4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one
CID 144970221
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
CID 118538517
N-(4,4-dihydroxy-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 15413208
N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 20788347
[[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 118537919
4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one
CID 118541987
N-[4-anilino-5-oxo-1-phenyl-3-(4-propan-2-ylphenyl)pyrazol-4-yl]acetamide
CID 23375056

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one (CID 123992447) is 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one is CON=C(C)C1(NO)C(=O)N(c2ccccc2)N=C1C(C)C.
What is the InChIKey of 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one?
The InChIKey is BYGCJVVSVQIJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-10(2)13-15(18-21,11(3)17-22-4)14(20)19(16-13)12-8-6-5-7-9-12/h5-10,18,21H,1-4H3.
What are the key properties of 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one?
4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one has a molecular weight of 304.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 123992447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).