(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine

C18H20ClN5O2S — CID 155543359

IUPAC(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine
SMILESCCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5O2S/c1-4-5-16-17(27-23-21-16)11-25-20-10-15-12(2)22-24(3)18(15)26-14-8-6-13(19)7-9-14/h6-10H,4-5,11H2,1-3H3/b20-10+
InChIKeyXEXZXZPRLOTDOT-KEBDBYFISA-N
MW405.91 g/mol
LogP4.53
Rot. Bonds8

About (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine

(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine (PubChem CID 155543359) has the molecular formula C18H20ClN5O2S and a molecular weight of 405.91 g/mol. Its IUPAC name is (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine
PubChem CID155543359
Molecular FormulaC18H20ClN5O2S
Molecular Weight405.91 g/mol
Exact Mass405.10
IUPAC Name(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine
SMILESCCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN5O2S/c1-4-5-16-17(27-23-21-16)11-25-20-10-15-12(2)22-24(3)18(15)26-14-8-6-13(19)7-9-14/h6-10H,4-5,11H2,1-3H3/b20-10+
InChIKeyXEXZXZPRLOTDOT-KEBDBYFISA-N
XLogP4.53
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 54.53
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

(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-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
CID 14300835
(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
CID 25157219
(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylphenyl)methoxy]methanimine
CID 44399473
(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methoxy]methanimine
CID 44399474
1-(1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
CID 56718908
(E)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methanimine
CID 145979501
(E)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[1,3-dimethyl-5-(3-methylphenoxy)pyrazol-4-yl]methanimine
CID 145980150
(E)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145981464

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine?
The IUPAC name of (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine (CID 155543359) is (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine?
The canonical SMILES for (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine is CCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine?
The InChIKey is XEXZXZPRLOTDOT-KEBDBYFISA-N. The full InChI is InChI=1S/C18H20ClN5O2S/c1-4-5-16-17(27-23-21-16)11-25-20-10-15-12(2)22-24(3)18(15)26-14-8-6-13(19)7-9-14/h6-10H,4-5,11H2,1-3H3/b20-10+.
What are the key properties of (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine?
(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine has a molecular weight of 405.91 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 155543359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).