(E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine

C18H18F3N5O3S — CID 155536092

IUPAC(E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine
SMILESCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N5O3S/c1-4-15-16(30-25-23-15)10-27-22-9-14-11(2)24-26(3)17(14)28-12-5-7-13(8-6-12)29-18(19,20)21/h5-9H,4,10H2,1-3H3/b22-9+
InChIKeyILLZXGDJONVICV-LSFURLLWSA-N
MW441.44 g/mol
LogP4.38
Rot. Bonds8

About (E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine

(E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine (PubChem CID 155536092) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is (E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine
PubChem CID155536092
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name(E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine
SMILESCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H18F3N5O3S/c1-4-15-16(30-25-23-15)10-27-22-9-14-11(2)24-26(3)17(14)28-12-5-7-13(8-6-12)29-18(19,20)21/h5-9H,4,10H2,1-3H3/b22-9+
InChIKeyILLZXGDJONVICV-LSFURLLWSA-N
XLogP4.38
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(E)-1-[5-(4-bromophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155534157
(E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155546005
(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-methoxyphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 25156927
(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
(Z)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]methanimine
CID 145991944
(Z)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145992363
(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-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine?
The IUPAC name of (E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine (CID 155536092) is (E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine?
The canonical SMILES for (E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine is CCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine?
The InChIKey is ILLZXGDJONVICV-LSFURLLWSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-4-15-16(30-25-23-15)10-27-22-9-14-11(2)24-26(3)17(14)28-12-5-7-13(8-6-12)29-18(19,20)21/h5-9H,4,10H2,1-3H3/b22-9+.
What are the key properties of (E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine?
(E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine has a molecular weight of 441.44 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 155536092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).