(E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine

C17H16F3N5O3S — CID 155528273

IUPAC(E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
SMILESCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H16F3N5O3S/c1-10-12(8-21-26-9-15-11(2)22-24-29-15)16(25(3)23-10)27-13-6-4-5-7-14(13)28-17(18,19)20/h4-8H,9H2,1-3H3/b21-8+
InChIKeyQYQSSPNFAJPZLZ-ODCIPOBUSA-N
MW427.41 g/mol
LogP4.13
Rot. Bonds7

About (E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine

(E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine (PubChem CID 155528273) has the molecular formula C17H16F3N5O3S and a molecular weight of 427.41 g/mol. Its IUPAC name is (E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
PubChem CID155528273
Molecular FormulaC17H16F3N5O3S
Molecular Weight427.41 g/mol
Exact Mass427.09
IUPAC Name(E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
SMILESCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H16F3N5O3S/c1-10-12(8-21-26-9-15-11(2)22-24-29-15)16(25(3)23-10)27-13-6-4-5-7-14(13)28-17(18,19)20/h4-8H,9H2,1-3H3/b21-8+
InChIKeyQYQSSPNFAJPZLZ-ODCIPOBUSA-N
XLogP4.13
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.13
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)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-(2-pyrrolidin-1-ylethoxy)methanimine
CID 44399640
(Z)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]methanimine
CID 145983179
(E)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[5-(2-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145994070
(E)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155515435
(E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155531293
(E)-1-[1,3-dimethyl-5-(2-methylphenoxy)pyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine
CID 155536073
(E)-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine
CID 155536092
(E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine
CID 155540613

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
The IUPAC name of (E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine (CID 155528273) is (E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
The canonical SMILES for (E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine is Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1OC(F)(F)F.
What is the InChIKey of (E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
The InChIKey is QYQSSPNFAJPZLZ-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H16F3N5O3S/c1-10-12(8-21-26-9-15-11(2)22-24-29-15)16(25(3)23-10)27-13-6-4-5-7-14(13)28-17(18,19)20/h4-8H,9H2,1-3H3/b21-8+.
What are the key properties of (E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine?
(E)-1-[1,3-dimethyl-5-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine has a molecular weight of 427.41 g/mol, XLogP of 4.13, 7 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-[2-(trifluoromethoxy)phenoxy]pyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 155528273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).