(E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine

C16H15F2N5O2S — CID 155546005

IUPAC(E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
SMILESCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1cccc(F)c1F
InChIInChI=1S/C16H15F2N5O2S/c1-9-11(7-19-24-8-14-10(2)20-22-26-14)16(23(3)21-9)25-13-6-4-5-12(17)15(13)18/h4-7H,8H2,1-3H3/b19-7+
InChIKeyQTCQZFFJBPJQPT-FBCYGCLPSA-N
MW379.39 g/mol
LogP3.51
Rot. Bonds6

About (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine

(E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine (PubChem CID 155546005) has the molecular formula C16H15F2N5O2S and a molecular weight of 379.39 g/mol. Its IUPAC name is (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
PubChem CID155546005
Molecular FormulaC16H15F2N5O2S
Molecular Weight379.39 g/mol
Exact Mass379.09
IUPAC Name(E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
SMILESCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1cccc(F)c1F
InChIInChI=1S/C16H15F2N5O2S/c1-9-11(7-19-24-8-14-10(2)20-22-26-14)16(23(3)21-9)25-13-6-4-5-12(17)15(13)18/h4-7H,8H2,1-3H3/b19-7+
InChIKeyQTCQZFFJBPJQPT-FBCYGCLPSA-N
XLogP3.51
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-((1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene)hydroxylamine
CID 682832
(E)-1-[5-(4-bromophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155534157
(E)-1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine
CID 155549532
(E)-1-[5-(3,5-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155562068
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[5-(4-fluorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 25156654
(E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 25157220
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-(2-pyrrolidin-1-ylethoxy)methanimine
CID 44399640
2-[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxy-N,N-dimethylethanamine
CID 44399699
(E)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145985643
(E)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145988899
(E)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155515435
(E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155528273

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
The IUPAC name of (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine (CID 155546005) is (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
The canonical SMILES for (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine is Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1cccc(F)c1F.
What is the InChIKey of (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
The InChIKey is QTCQZFFJBPJQPT-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H15F2N5O2S/c1-9-11(7-19-24-8-14-10(2)20-22-26-14)16(23(3)21-9)25-13-6-4-5-12(17)15(13)18/h4-7H,8H2,1-3H3/b19-7+.
What are the key properties of (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
(E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine has a molecular weight of 379.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 155546005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).