(4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one

C13H16N4O3 — CID 139120859

IUPAC(4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCO/N=C(\C)[C@@]1(NO)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C13H16N4O3/c1-9-13(16-19,10(2)15-20-3)12(18)17(14-9)11-7-5-4-6-8-11/h4-8,16,19H,1-3H3/b15-10+/t13-/m1/s1
InChIKeyRJNDDKLXVCHPBL-QQFZQELXSA-N
MW276.30 g/mol
LogP1.15
Rot. Bonds4

About (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one

(4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 139120859) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one
PubChem CID139120859
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCO/N=C(\C)[C@@]1(NO)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C13H16N4O3/c1-9-13(16-19,10(2)15-20-3)12(18)17(14-9)11-7-5-4-6-8-11/h4-8,16,19H,1-3H3/b15-10+/t13-/m1/s1
InChIKeyRJNDDKLXVCHPBL-QQFZQELXSA-N
XLogP1.15
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
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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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one (CID 139120859) is (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one is CO/N=C(\C)[C@@]1(NO)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is RJNDDKLXVCHPBL-QQFZQELXSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9-13(16-19,10(2)15-20-3)12(18)17(14-9)11-7-5-4-6-8-11/h4-8,16,19H,1-3H3/b15-10+/t13-/m1/s1.
What are the key properties of (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one?
(4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 276.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 139120859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).