ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate

C12H14F3N3O3 — CID 135632463

IUPACethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CC2C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-3-21-9(20)5-18-11-10(6(2)17-18)7(12(13,14)15)4-8(19)16-11/h7H,3-5H2,1-2H3,(H,16,19)
InChIKeyDAIIMTVSFSNYQA-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.74
Rot. Bonds3

About ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate

ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate (PubChem CID 135632463) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
PubChem CID135632463
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Nameethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)CC2C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-3-21-9(20)5-18-11-10(6(2)17-18)7(12(13,14)15)4-8(19)16-11/h7H,3-5H2,1-2H3,(H,16,19)
InChIKeyDAIIMTVSFSNYQA-UHFFFAOYSA-N
XLogP1.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate (CID 135632463) is ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1NC(=O)CC2C(F)(F)F.
What is the InChIKey of ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The InChIKey is DAIIMTVSFSNYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-3-21-9(20)5-18-11-10(6(2)17-18)7(12(13,14)15)4-8(19)16-11/h7H,3-5H2,1-2H3,(H,16,19).
What are the key properties of ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate has a molecular weight of 305.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-6-oxo-4-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate is sourced from PubChem (CID 135632463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).