2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one

C14H17BrN4O4 — CID 118538320

IUPAC2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one
SMILESCCOC1=NN(c2ccc(Br)cc2)C(=O)C1(NO)/C(C)=N/OC
InChIInChI=1S/C14H17BrN4O4/c1-4-23-12-14(18-21,9(2)17-22-3)13(20)19(16-12)11-7-5-10(15)6-8-11/h5-8,18,21H,4H2,1-3H3/b17-9+
InChIKeyXREQUQICNKITTQ-RQZCQDPDSA-N
MW385.22 g/mol
LogP1.89
Rot. Bonds5

About 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one

2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one (PubChem CID 118538320) has the molecular formula C14H17BrN4O4 and a molecular weight of 385.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one
PubChem CID118538320
Molecular FormulaC14H17BrN4O4
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Name2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one
SMILESCCOC1=NN(c2ccc(Br)cc2)C(=O)C1(NO)/C(C)=N/OC
InChIInChI=1S/C14H17BrN4O4/c1-4-23-12-14(18-21,9(2)17-22-3)13(20)19(16-12)11-7-5-10(15)6-8-11/h5-8,18,21H,4H2,1-3H3/b17-9+
InChIKeyXREQUQICNKITTQ-RQZCQDPDSA-N
XLogP1.89
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one (CID 118538320) is 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one is CCOC1=NN(c2ccc(Br)cc2)C(=O)C1(NO)/C(C)=N/OC.
What is the InChIKey of 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one?
The InChIKey is XREQUQICNKITTQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H17BrN4O4/c1-4-23-12-14(18-21,9(2)17-22-3)13(20)19(16-12)11-7-5-10(15)6-8-11/h5-8,18,21H,4H2,1-3H3/b17-9+.
What are the key properties of 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one?
2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one has a molecular weight of 385.22 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-ethoxy-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]pyrazol-3-one is sourced from PubChem (CID 118538320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).