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

C15H19BrN4O3 — CID 140791545

IUPAC2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one
SMILESCO/N=C(\C)C1(NO)C(=O)N(c2ccc(Br)cc2)N=C1C(C)C
InChIInChI=1S/C15H19BrN4O3/c1-9(2)13-15(19-22,10(3)18-23-4)14(21)20(17-13)12-7-5-11(16)6-8-12/h5-9,19,22H,1-4H3/b18-10+
InChIKeyCBOJMGISRFPBSX-VCHYOVAHSA-N
MW383.25 g/mol
LogP2.55
Rot. Bonds5

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

2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one (PubChem CID 140791545) has the molecular formula C15H19BrN4O3 and a molecular weight of 383.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one
PubChem CID140791545
Molecular FormulaC15H19BrN4O3
Molecular Weight383.25 g/mol
Exact Mass382.06
IUPAC Name2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one
SMILESCO/N=C(\C)C1(NO)C(=O)N(c2ccc(Br)cc2)N=C1C(C)C
InChIInChI=1S/C15H19BrN4O3/c1-9(2)13-15(19-22,10(3)18-23-4)14(21)20(17-13)12-7-5-11(16)6-8-12/h5-9,19,22H,1-4H3/b18-10+
InChIKeyCBOJMGISRFPBSX-VCHYOVAHSA-N
XLogP2.55
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 52.55
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 2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one (CID 140791545) is 2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one is CO/N=C(\C)C1(NO)C(=O)N(c2ccc(Br)cc2)N=C1C(C)C.
What is the InChIKey of 2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one?
The InChIKey is CBOJMGISRFPBSX-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H19BrN4O3/c1-9(2)13-15(19-22,10(3)18-23-4)14(21)20(17-13)12-7-5-11(16)6-8-12/h5-9,19,22H,1-4H3/b18-10+.
What are the key properties of 2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one?
2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one has a molecular weight of 383.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 140791545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).