ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate

C18H20F3N3O2 — CID 28767621

IUPACethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate
SMILESCCOC(=O)CN1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3C)c2C1
InChIInChI=1S/C18H20F3N3O2/c1-3-26-16(25)10-24-8-7-15-13(9-24)17(23-22-15)12-5-4-6-14(11(12)2)18(19,20)21/h4-6H,3,7-10H2,1-2H3,(H,22,23)
InChIKeyOVWUVJIVVAFUBK-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.33
Rot. Bonds4

About ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate

ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate (PubChem CID 28767621) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate
PubChem CID28767621
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Nameethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate
SMILESCCOC(=O)CN1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3C)c2C1
InChIInChI=1S/C18H20F3N3O2/c1-3-26-16(25)10-24-8-7-15-13(9-24)17(23-22-15)12-5-4-6-14(11(12)2)18(19,20)21/h4-6H,3,7-10H2,1-2H3,(H,22,23)
InChIKeyOVWUVJIVVAFUBK-UHFFFAOYSA-N
XLogP3.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate (CID 28767621) is ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate is CCOC(=O)CN1CCc2[nH]nc(-c3cccc(C(F)(F)F)c3C)c2C1.
What is the InChIKey of ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate?
The InChIKey is OVWUVJIVVAFUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-3-26-16(25)10-24-8-7-15-13(9-24)17(23-22-15)12-5-4-6-14(11(12)2)18(19,20)21/h4-6H,3,7-10H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate?
ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate has a molecular weight of 367.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-methyl-3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetate is sourced from PubChem (CID 28767621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).