(E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine

C8H12ClN3O — CID 127002325

IUPAC(E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine
SMILESCCc1nn(C)c(Cl)c1/C=N/OC
InChIInChI=1S/C8H12ClN3O/c1-4-7-6(5-10-13-3)8(9)12(2)11-7/h5H,4H2,1-3H3/b10-5+
InChIKeyVXIRNSLGFLTRMW-BJMVGYQFSA-N
MW201.66 g/mol
LogP1.62
Rot. Bonds3

About (E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine

(E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine (PubChem CID 127002325) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is (E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine
PubChem CID127002325
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name(E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine
SMILESCCc1nn(C)c(Cl)c1/C=N/OC
InChIInChI=1S/C8H12ClN3O/c1-4-7-6(5-10-13-3)8(9)12(2)11-7/h5H,4H2,1-3H3/b10-5+
InChIKeyVXIRNSLGFLTRMW-BJMVGYQFSA-N
XLogP1.62
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine?
The IUPAC name of (E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine (CID 127002325) is (E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine.
What is the SMILES notation for (E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine?
The canonical SMILES for (E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine is CCc1nn(C)c(Cl)c1/C=N/OC.
What is the InChIKey of (E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine?
The InChIKey is VXIRNSLGFLTRMW-BJMVGYQFSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-4-7-6(5-10-13-3)8(9)12(2)11-7/h5H,4H2,1-3H3/b10-5+.
What are the key properties of (E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine?
(E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine has a molecular weight of 201.66 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-N-methoxymethanimine is sourced from PubChem (CID 127002325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).