methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate

C13H13F4N3O3 — CID 25247656

IUPACmethyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate
SMILESCOC(=O)Cn1c(=O)cc(C(F)F)c2c(C)nn(CC(F)F)c21
InChIInChI=1S/C13H13F4N3O3/c1-6-11-7(12(16)17)3-9(21)19(5-10(22)23-2)13(11)20(18-6)4-8(14)15/h3,8,12H,4-5H2,1-2H3
InChIKeyCDKHMBNRZJPKLN-UHFFFAOYSA-N
MW335.26 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate

methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate (PubChem CID 25247656) has the molecular formula C13H13F4N3O3 and a molecular weight of 335.26 g/mol. Its IUPAC name is methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate
PubChem CID25247656
Molecular FormulaC13H13F4N3O3
Molecular Weight335.26 g/mol
Exact Mass335.09
IUPAC Namemethyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate
SMILESCOC(=O)Cn1c(=O)cc(C(F)F)c2c(C)nn(CC(F)F)c21
InChIInChI=1S/C13H13F4N3O3/c1-6-11-7(12(16)17)3-9(21)19(5-10(22)23-2)13(11)20(18-6)4-8(14)15/h3,8,12H,4-5H2,1-2H3
InChIKeyCDKHMBNRZJPKLN-UHFFFAOYSA-N
XLogP1.88
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate?
The IUPAC name of methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate (CID 25247656) is methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate?
The canonical SMILES for methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate is COC(=O)Cn1c(=O)cc(C(F)F)c2c(C)nn(CC(F)F)c21.
What is the InChIKey of methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate?
The InChIKey is CDKHMBNRZJPKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O3/c1-6-11-7(12(16)17)3-9(21)19(5-10(22)23-2)13(11)20(18-6)4-8(14)15/h3,8,12H,4-5H2,1-2H3.
What are the key properties of methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate?
methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate has a molecular weight of 335.26 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,2-difluoroethyl)-4-(difluoromethyl)-3-methyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetate is sourced from PubChem (CID 25247656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).