4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one

C13H16N4O4 — CID 129252466

IUPAC4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one
SMILES[H]/N=C(\C)C1(N(O)OC)C(=O)N(c2ccccc2)N=C1OC
InChIInChI=1S/C13H16N4O4/c1-9(14)13(17(19)21-3)11(20-2)15-16(12(13)18)10-7-5-4-6-8-10/h4-8,14,19H,1-3H3/b14-9+
InChIKeyPCILHHCSBFVUQU-NTEUORMPSA-N
MW292.30 g/mol
LogP1.02
Rot. Bonds4

About 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one

4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one (PubChem CID 129252466) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one
PubChem CID129252466
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one
SMILES[H]/N=C(\C)C1(N(O)OC)C(=O)N(c2ccccc2)N=C1OC
InChIInChI=1S/C13H16N4O4/c1-9(14)13(17(19)21-3)11(20-2)15-16(12(13)18)10-7-5-4-6-8-10/h4-8,14,19H,1-3H3/b14-9+
InChIKeyPCILHHCSBFVUQU-NTEUORMPSA-N
XLogP1.02
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea
CID 140883251
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275
4,5-dichloro-6-methoxy-5-methyl-2-phenyl-4H-pyridazin-3-one
CID 89336984
tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
CID 140883259
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-dibromo-2-(4-methoxyphenyl)-5-phenylpyrazol-3-one
CID 102048330
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
(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
(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
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413

Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one?
The IUPAC name of 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one (CID 129252466) is 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one?
The canonical SMILES for 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one is [H]/N=C(\C)C1(N(O)OC)C(=O)N(c2ccccc2)N=C1OC.
What is the InChIKey of 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one?
The InChIKey is PCILHHCSBFVUQU-NTEUORMPSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-9(14)13(17(19)21-3)11(20-2)15-16(12(13)18)10-7-5-4-6-8-10/h4-8,14,19H,1-3H3/b14-9+.
What are the key properties of 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one?
4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one has a molecular weight of 292.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one is sourced from PubChem (CID 129252466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).