1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine

C14H13Cl2F2N3O2 — CID 72747640

IUPAC1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine
SMILESCCON=Cc1cc(-c2nn(C)c(OC(F)F)c2Cl)ccc1Cl
InChIInChI=1S/C14H13Cl2F2N3O2/c1-3-22-19-7-9-6-8(4-5-10(9)15)12-11(16)13(21(2)20-12)23-14(17)18/h4-7,14H,3H2,1-2H3
InChIKeyXNWOCLXWMWSCFM-UHFFFAOYSA-N
MW364.18 g/mol
LogP4.37
Rot. Bonds6

About 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine

1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine (PubChem CID 72747640) has the molecular formula C14H13Cl2F2N3O2 and a molecular weight of 364.18 g/mol. Its IUPAC name is 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine.

Molecular Properties

Compound Name1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine
PubChem CID72747640
Molecular FormulaC14H13Cl2F2N3O2
Molecular Weight364.18 g/mol
Exact Mass363.04
IUPAC Name1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine
SMILESCCON=Cc1cc(-c2nn(C)c(OC(F)F)c2Cl)ccc1Cl
InChIInChI=1S/C14H13Cl2F2N3O2/c1-3-22-19-7-9-6-8(4-5-10(9)15)12-11(16)13(21(2)20-12)23-14(17)18/h4-7,14H,3H2,1-2H3
InChIKeyXNWOCLXWMWSCFM-UHFFFAOYSA-N
XLogP4.37
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine?
The IUPAC name of 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine (CID 72747640) is 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine.
What is the SMILES notation for 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine?
The canonical SMILES for 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine is CCON=Cc1cc(-c2nn(C)c(OC(F)F)c2Cl)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine?
The InChIKey is XNWOCLXWMWSCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2F2N3O2/c1-3-22-19-7-9-6-8(4-5-10(9)15)12-11(16)13(21(2)20-12)23-14(17)18/h4-7,14H,3H2,1-2H3.
What are the key properties of 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine?
1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine has a molecular weight of 364.18 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine is sourced from PubChem (CID 72747640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).