tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

C13H17F3N4O3 — CID 112532532

IUPACtert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nn(C(=O)C(F)(F)F)c2N)C1
InChIInChI=1S/C13H17F3N4O3/c1-12(2,3)23-11(22)19-5-4-7-8(6-19)18-20(9(7)17)10(21)13(14,15)16/h4-6,17H2,1-3H3
InChIKeyYXQYSSNYBLEPJE-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.96
Rot. Bonds

About tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 112532532) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
PubChem CID112532532
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Nametert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nn(C(=O)C(F)(F)F)c2N)C1
InChIInChI=1S/C13H17F3N4O3/c1-12(2,3)23-11(22)19-5-4-7-8(6-19)18-20(9(7)17)10(21)13(14,15)16/h4-6,17H2,1-3H3
InChIKeyYXQYSSNYBLEPJE-UHFFFAOYSA-N
XLogP1.96
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-amino-2-[2-(3-bromophenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 112532518
tert-butyl 3-amino-2-[2-(3-methoxyphenyl)acetyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 112532514
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate;ethane
CID 144973709
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
6-O-tert-butyl 2-O-methyl 3-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-2,6-dicarboxylate
CID 137429955
tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594
5-O-tert-butyl 3-O-(chloromethyl) 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 165439276
5-O-tert-butyl 3-O-(chloromethyl) 6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
CID 165438867
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (CID 112532532) is tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nn(C(=O)C(F)(F)F)c2N)C1.
What is the InChIKey of tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is YXQYSSNYBLEPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-12(2,3)23-11(22)19-5-4-7-8(6-19)18-20(9(7)17)10(21)13(14,15)16/h4-6,17H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 334.30 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-(2,2,2-trifluoroacetyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 112532532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).