4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one

C14H15F3N4O3 — CID 118538250

IUPAC4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCO/N=C(\C)C1(NO)C(=O)N(C)N=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N4O3/c1-8(19-24-3)13(20-23)11(18-21(2)12(13)22)9-4-6-10(7-5-9)14(15,16)17/h4-7,20,23H,1-3H3/b19-8+
InChIKeyKMXQKPFTGYPRBI-UFWORHAWSA-N
MW344.29 g/mol
LogP1.62
Rot. Bonds4

About 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one

4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one (PubChem CID 118538250) has the molecular formula C14H15F3N4O3 and a molecular weight of 344.29 g/mol. Its IUPAC name is 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one
PubChem CID118538250
Molecular FormulaC14H15F3N4O3
Molecular Weight344.29 g/mol
Exact Mass344.11
IUPAC Name4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one
SMILESCO/N=C(\C)C1(NO)C(=O)N(C)N=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N4O3/c1-8(19-24-3)13(20-23)11(18-21(2)12(13)22)9-4-6-10(7-5-9)14(15,16)17/h4-7,20,23H,1-3H3/b19-8+
InChIKeyKMXQKPFTGYPRBI-UFWORHAWSA-N
XLogP1.62
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 51.62
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

5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
CID 118537952
4-(hydroxyamino)-2,4-dimethyl-5-(4-propan-2-ylsulfonylphenyl)pyrazol-3-one
CID 118538344
4-bromo-2,4-dimethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 118538243
methyl 3-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 44818303
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanone
CID 115093201
methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 67072130
dimethyl 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221
(5S)-5-(4-methoxyphenyl)-5-methyl-3-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]imidazolidine-2,4-dione
CID 8003972
2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 118119510
3-[4-(trifluoromethyl)phenyl]isoindol-1-one
CID 155385074
methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
CID 117225238

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one (CID 118538250) is 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one is CO/N=C(\C)C1(NO)C(=O)N(C)N=C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one?
The InChIKey is KMXQKPFTGYPRBI-UFWORHAWSA-N. The full InChI is InChI=1S/C14H15F3N4O3/c1-8(19-24-3)13(20-23)11(18-21(2)12(13)22)9-4-6-10(7-5-9)14(15,16)17/h4-7,20,23H,1-3H3/b19-8+.
What are the key properties of 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one?
4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one has a molecular weight of 344.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-one is sourced from PubChem (CID 118538250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).