ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate

C26H29ClF3N3O4 — CID 69141284

IUPACethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C)NC)cc1Cl
InChIInChI=1S/C26H29ClF3N3O4/c1-6-35-24(34)25(2,3)37-23-12-9-17(13-20(23)27)21(31-4)14-18-15-22(32-33(18)5)16-7-10-19(11-8-16)36-26(28,29)30/h7-13,15,21,31H,6,14H2,1-5H3
InChIKeyHVXGCQLSUHOUEJ-UHFFFAOYSA-N
MW539.98 g/mol
LogP5.86
Rot. Bonds10

About ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate

ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 69141284) has the molecular formula C26H29ClF3N3O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate
PubChem CID69141284
Molecular FormulaC26H29ClF3N3O4
Molecular Weight539.98 g/mol
Exact Mass539.18
IUPAC Nameethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C)NC)cc1Cl
InChIInChI=1S/C26H29ClF3N3O4/c1-6-35-24(34)25(2,3)37-23-12-9-17(13-20(23)27)21(31-4)14-18-15-22(32-33(18)5)16-7-10-19(11-8-16)36-26(28,29)30/h7-13,15,21,31H,6,14H2,1-5H3
InChIKeyHVXGCQLSUHOUEJ-UHFFFAOYSA-N
XLogP5.86
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate (CID 69141284) is ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(C(Cc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C)NC)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is HVXGCQLSUHOUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O4/c1-6-35-24(34)25(2,3)37-23-12-9-17(13-20(23)27)21(31-4)14-18-15-22(32-33(18)5)16-7-10-19(11-8-16)36-26(28,29)30/h7-13,15,21,31H,6,14H2,1-5H3.
What are the key properties of ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate?
ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 539.98 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[1-(methylamino)-2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 69141284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).