(E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine

C5H6BrN3O — CID 135821456

IUPAC(E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine
SMILESCO/N=C/c1[nH]ncc1Br
InChIInChI=1S/C5H6BrN3O/c1-10-8-3-5-4(6)2-7-9-5/h2-3H,1H3,(H,7,9)/b8-3+
InChIKeySSHJCTXKCIXDLW-FPYGCLRLSA-N
MW204.03 g/mol
LogP1.15
Rot. Bonds2

About (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine

(E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine (PubChem CID 135821456) has the molecular formula C5H6BrN3O and a molecular weight of 204.03 g/mol. Its IUPAC name is (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine
PubChem CID135821456
Molecular FormulaC5H6BrN3O
Molecular Weight204.03 g/mol
Exact Mass202.97
IUPAC Name(E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine
SMILESCO/N=C/c1[nH]ncc1Br
InChIInChI=1S/C5H6BrN3O/c1-10-8-3-5-4(6)2-7-9-5/h2-3H,1H3,(H,7,9)/b8-3+
InChIKeySSHJCTXKCIXDLW-FPYGCLRLSA-N
XLogP1.15
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.03
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine?
The IUPAC name of (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine (CID 135821456) is (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine.
What is the SMILES notation for (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine?
The canonical SMILES for (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine is CO/N=C/c1[nH]ncc1Br.
What is the InChIKey of (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine?
The InChIKey is SSHJCTXKCIXDLW-FPYGCLRLSA-N. The full InChI is InChI=1S/C5H6BrN3O/c1-10-8-3-5-4(6)2-7-9-5/h2-3H,1H3,(H,7,9)/b8-3+.
What are the key properties of (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine?
(E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine has a molecular weight of 204.03 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-1H-pyrazol-5-yl)-N-methoxymethanimine is sourced from PubChem (CID 135821456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).