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

C14H13Cl2F2N3O2 — CID 15220196

IUPAC(E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine
SMILESCCO/N=C/c1cc(-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/b19-7+
InChIKeyXNWOCLXWMWSCFM-FBCYGCLPSA-N
MW364.18 g/mol
LogP4.37
Rot. Bonds6

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

(E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine (PubChem CID 15220196) has the molecular formula C14H13Cl2F2N3O2 and a molecular weight of 364.18 g/mol. Its IUPAC name is (E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine.

Molecular Properties

Compound Name(E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine
PubChem CID15220196
Molecular FormulaC14H13Cl2F2N3O2
Molecular Weight364.18 g/mol
Exact Mass363.04
IUPAC Name(E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine
SMILESCCO/N=C/c1cc(-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/b19-7+
InChIKeyXNWOCLXWMWSCFM-FBCYGCLPSA-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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Related Compounds

4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
1-Methyl-5-difluoromethoxy-3-(2-fluoro-4-chlorophenyl)pyrazole
CID 11357876
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chloro-5-aminophenyl)pyrazole
CID 11427347
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chlorophenyl)pyrazole
CID 11438328
4-chloro-3-[4-chloro-5-[(E)-2-diethoxyphosphorylethenyl]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11733432
2-Chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzaldehyde
CID 11809922
4-chloro-3-(2,3-dichlorobenzyl)-5-difluoromethoxy-methyl-1H-pyrazole
CID 11824049
3-(4-Chloro-2-fluoro-5-methylphenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15030566
3-[5-(Bromomethyl)-4-chloro-2-fluorophenyl]-4-chloro-5-(difluoromethoxy)-1-methylpyrazole
CID 15030569
4-chloro-3-(4-chloro-5-dibromomethyl-2-fluorophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15030570
3-(5-dibromomethyl-2,4-dichlorophenyl)-4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15030571
3-(4-Chlorophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 15220184

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine?
The IUPAC name of (E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine (CID 15220196) is (E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine.
What is the SMILES notation for (E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine?
The canonical SMILES for (E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine is CCO/N=C/c1cc(-c2nn(C)c(OC(F)F)c2Cl)ccc1Cl.
What is the InChIKey of (E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine?
The InChIKey is XNWOCLXWMWSCFM-FBCYGCLPSA-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/b19-7+.
What are the key properties of (E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine?
(E)-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 (E)-1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine is sourced from PubChem (CID 15220196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).