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

C16H22N4O3 — CID 118538221

IUPAC5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one
SMILESCO/N=C(\C)C1(NO)C(=O)N(c2ccccc2)N=C1C(C)(C)C
InChIInChI=1S/C16H22N4O3/c1-11(18-23-5)16(19-22)13(15(2,3)4)17-20(14(16)21)12-9-7-6-8-10-12/h6-10,19,22H,1-5H3/b18-11+
InChIKeyHMIBYGIFQRANKM-WOJGMQOQSA-N
MW318.38 g/mol
LogP2.18
Rot. Bonds4

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

5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one (PubChem CID 118538221) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one
PubChem CID118538221
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one
SMILESCO/N=C(\C)C1(NO)C(=O)N(c2ccccc2)N=C1C(C)(C)C
InChIInChI=1S/C16H22N4O3/c1-11(18-23-5)16(19-22)13(15(2,3)4)17-20(14(16)21)12-9-7-6-8-10-12/h6-10,19,22H,1-5H3/b18-11+
InChIKeyHMIBYGIFQRANKM-WOJGMQOQSA-N
XLogP2.18
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.18
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 5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one (CID 118538221) is 5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one is CO/N=C(\C)C1(NO)C(=O)N(c2ccccc2)N=C1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one?
The InChIKey is HMIBYGIFQRANKM-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-11(18-23-5)16(19-22)13(15(2,3)4)17-20(14(16)21)12-9-7-6-8-10-12/h6-10,19,22H,1-5H3/b18-11+.
What are the key properties of 5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one?
5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one has a molecular weight of 318.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 118538221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).