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

C17H18ClN5O2S — CID 155540613

IUPAC(E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine
SMILESCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClN5O2S/c1-4-14-16(26-22-20-14)10-24-19-9-12-11(2)21-23(3)17(12)25-15-8-6-5-7-13(15)18/h5-9H,4,10H2,1-3H3/b19-9+
InChIKeyLFENXLSRCONUMM-DJKKODMXSA-N
MW391.88 g/mol
LogP4.14
Rot. Bonds7

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

(E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine (PubChem CID 155540613) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is (E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine
PubChem CID155540613
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name(E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine
SMILESCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClN5O2S/c1-4-14-16(26-22-20-14)10-24-19-9-12-11(2)21-23(3)17(12)25-15-8-6-5-7-13(15)18/h5-9H,4,10H2,1-3H3/b19-9+
InChIKeyLFENXLSRCONUMM-DJKKODMXSA-N
XLogP4.14
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.14
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-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
CID 25156932
(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-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145981464
(E)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145982108
(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-(4-iodophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145986713
(E)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[5-(2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145988899
(Z)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-1-[5-(4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145992363

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine?
The IUPAC name of (E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine (CID 155540613) is (E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine?
The canonical SMILES for (E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine is CCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1Cl.
What is the InChIKey of (E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine?
The InChIKey is LFENXLSRCONUMM-DJKKODMXSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-4-14-16(26-22-20-14)10-24-19-9-12-11(2)21-23(3)17(12)25-15-8-6-5-7-13(15)18/h5-9H,4,10H2,1-3H3/b19-9+.
What are the key properties of (E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine?
(E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine has a molecular weight of 391.88 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-ethylthiadiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 155540613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).