(E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine

C20H20ClF3N4O2S — CID 25156928

IUPAC(E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20ClF3N4O2S/c1-19(2,3)12-5-7-13(8-6-12)30-17-15(16(20(22,23)24)27-28(17)4)10-26-29-11-14-9-25-18(21)31-14/h5-10H,11H2,1-4H3/b26-10+
InChIKeyNYRZJKBGVKVPCJ-NSKAYECMSA-N
MW472.92 g/mol
LogP6.19
Rot. Bonds6

About (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine

(E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine (PubChem CID 25156928) has the molecular formula C20H20ClF3N4O2S and a molecular weight of 472.92 g/mol. Its IUPAC name is (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
PubChem CID25156928
Molecular FormulaC20H20ClF3N4O2S
Molecular Weight472.92 g/mol
Exact Mass472.09
IUPAC Name(E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20ClF3N4O2S/c1-19(2,3)12-5-7-13(8-6-12)30-17-15(16(20(22,23)24)27-28(17)4)10-26-29-11-14-9-25-18(21)31-14/h5-10H,11H2,1-4H3/b26-10+
InChIKeyNYRZJKBGVKVPCJ-NSKAYECMSA-N
XLogP6.19
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.92
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
The IUPAC name of (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine (CID 25156928) is (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
The canonical SMILES for (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine is Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
The InChIKey is NYRZJKBGVKVPCJ-NSKAYECMSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2S/c1-19(2,3)12-5-7-13(8-6-12)30-17-15(16(20(22,23)24)27-28(17)4)10-26-29-11-14-9-25-18(21)31-14/h5-10H,11H2,1-4H3/b26-10+.
What are the key properties of (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
(E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine has a molecular weight of 472.92 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 25156928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).