(4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one

C14H16N4O3 — CID 144970221

IUPAC(4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one
SMILESCO/N=C1\CC(C)C2=NN(c3ccccc3)C(=O)C21NO
InChIInChI=1S/C14H16N4O3/c1-9-8-11(16-21-2)14(17-20)12(9)15-18(13(14)19)10-6-4-3-5-7-10/h3-7,9,17,20H,8H2,1-2H3/b16-11+
InChIKeyDMPBHKTYAQXXPY-LFIBNONCSA-N
MW288.31 g/mol
LogP1.15
Rot. Bonds3

About (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one

(4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one (PubChem CID 144970221) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one
PubChem CID144970221
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one
SMILESCO/N=C1\CC(C)C2=NN(c3ccccc3)C(=O)C21NO
InChIInChI=1S/C14H16N4O3/c1-9-8-11(16-21-2)14(17-20)12(9)15-18(13(14)19)10-6-4-3-5-7-10/h3-7,9,17,20H,8H2,1-2H3/b16-11+
InChIKeyDMPBHKTYAQXXPY-LFIBNONCSA-N
XLogP1.15
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.15
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

4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one
CID 123992447
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
CID 118538517
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
4-(hydroxyamino)-2,5-dimethyl-4-phenylpyrazol-3-one
CID 118537970
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
methyl (1R,2S,3R,4R)-3'-methyl-5'-oxo-1'-phenyl-2-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-5-ene-3,4'-pyrazole]-2-carboxylate
CID 100822874
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
N-(4,4-dihydroxy-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 15413208
(3aR)-3a-methyl-2-phenyl-4,5,6,7-tetrahydroindazol-3-one
CID 95562569
N-(4,4-dibromo-5-oxo-1-phenylpyrazol-3-yl)acetamide
CID 20788347
5-(dimethylamino)-4,4-dihydroxy-2-phenylpyrazol-3-one
CID 15413209
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413

Frequently Asked Questions

What is the IUPAC name of (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one?
The IUPAC name of (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one (CID 144970221) is (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one.
What is the SMILES notation for (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one?
The canonical SMILES for (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one is CO/N=C1\CC(C)C2=NN(c3ccccc3)C(=O)C21NO.
What is the InChIKey of (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one?
The InChIKey is DMPBHKTYAQXXPY-LFIBNONCSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-8-11(16-21-2)14(17-20)12(9)15-18(13(14)19)10-6-4-3-5-7-10/h3-7,9,17,20H,8H2,1-2H3/b16-11+.
What are the key properties of (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one?
(4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one has a molecular weight of 288.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3a-(hydroxyamino)-4-methoxyimino-6-methyl-2-phenyl-5,6-dihydrocyclopenta[c]pyrazol-3-one is sourced from PubChem (CID 144970221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).