3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine

C12H12F3N7 — CID 2112419

IUPAC3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CCc3nn[nH]n3)c2n1
InChIInChI=1S/C12H12F3N7/c1-6-5-8(12(13,14)15)10-7(2)19-22(11(10)16-6)4-3-9-17-20-21-18-9/h5H,3-4H2,1-2H3,(H,17,18,20,21)
InChIKeyAGIQLTJDTHRDDV-UHFFFAOYSA-N
MW311.27 g/mol
LogP1.82
Rot. Bonds3

About 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine

3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine (PubChem CID 2112419) has the molecular formula C12H12F3N7 and a molecular weight of 311.27 g/mol. Its IUPAC name is 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
PubChem CID2112419
Molecular FormulaC12H12F3N7
Molecular Weight311.27 g/mol
Exact Mass311.11
IUPAC Name3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
SMILESCc1cc(C(F)(F)F)c2c(C)nn(CCc3nn[nH]n3)c2n1
InChIInChI=1S/C12H12F3N7/c1-6-5-8(12(13,14)15)10-7(2)19-22(11(10)16-6)4-3-9-17-20-21-18-9/h5H,3-4H2,1-2H3,(H,17,18,20,21)
InChIKeyAGIQLTJDTHRDDV-UHFFFAOYSA-N
XLogP1.82
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine?
The IUPAC name of 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine (CID 2112419) is 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine is Cc1cc(C(F)(F)F)c2c(C)nn(CCc3nn[nH]n3)c2n1.
What is the InChIKey of 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine?
The InChIKey is AGIQLTJDTHRDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N7/c1-6-5-8(12(13,14)15)10-7(2)19-22(11(10)16-6)4-3-9-17-20-21-18-9/h5H,3-4H2,1-2H3,(H,17,18,20,21).
What are the key properties of 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine?
3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine has a molecular weight of 311.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-[2-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 2112419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).