[(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate

C8H9BrN4O3 — CID 2727166

IUPAC[(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate
SMILESCNC(=O)ON=Cc1nn(C(C)=O)cc1Br
InChIInChI=1S/C8H9BrN4O3/c1-5(14)13-4-6(9)7(12-13)3-11-16-8(15)10-2/h3-4H,1-2H3,(H,10,15)
InChIKeyDTXKMCWUPLLARV-UHFFFAOYSA-N
MW289.09 g/mol
LogP1.00
Rot. Bonds2

About [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate

[(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate (PubChem CID 2727166) has the molecular formula C8H9BrN4O3 and a molecular weight of 289.09 g/mol. Its IUPAC name is [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate.

Molecular Properties

Compound Name[(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate
PubChem CID2727166
Molecular FormulaC8H9BrN4O3
Molecular Weight289.09 g/mol
Exact Mass287.99
IUPAC Name[(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate
SMILESCNC(=O)ON=Cc1nn(C(C)=O)cc1Br
InChIInChI=1S/C8H9BrN4O3/c1-5(14)13-4-6(9)7(12-13)3-11-16-8(15)10-2/h3-4H,1-2H3,(H,10,15)
InChIKeyDTXKMCWUPLLARV-UHFFFAOYSA-N
XLogP1.00
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate?
The IUPAC name of [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate (CID 2727166) is [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate.
What is the SMILES notation for [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate?
The canonical SMILES for [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate is CNC(=O)ON=Cc1nn(C(C)=O)cc1Br.
What is the InChIKey of [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate?
The InChIKey is DTXKMCWUPLLARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O3/c1-5(14)13-4-6(9)7(12-13)3-11-16-8(15)10-2/h3-4H,1-2H3,(H,10,15).
What are the key properties of [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate?
[(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate has a molecular weight of 289.09 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-acetyl-4-bromopyrazol-3-yl)methylideneamino] N-methylcarbamate is sourced from PubChem (CID 2727166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).