tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C13H17BrF3N3O2 — CID 121373578

IUPACtert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(Br)nn2CC(F)(F)F)C1
InChIInChI=1S/C13H17BrF3N3O2/c1-12(2,3)22-11(21)19-5-4-9-8(6-19)10(14)18-20(9)7-13(15,16)17/h4-7H2,1-3H3
InChIKeyOOBKXVYNQFPIJU-UHFFFAOYSA-N
MW384.20 g/mol
LogP3.50
Rot. Bonds1

About tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121373578) has the molecular formula C13H17BrF3N3O2 and a molecular weight of 384.20 g/mol. Its IUPAC name is tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121373578
Molecular FormulaC13H17BrF3N3O2
Molecular Weight384.20 g/mol
Exact Mass383.05
IUPAC Nametert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(Br)nn2CC(F)(F)F)C1
InChIInChI=1S/C13H17BrF3N3O2/c1-12(2,3)22-11(21)19-5-4-9-8(6-19)10(14)18-20(9)7-13(15,16)17/h4-7H2,1-3H3
InChIKeyOOBKXVYNQFPIJU-UHFFFAOYSA-N
XLogP3.50
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 154727609
tert-Butyl 3-bromo-2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 129949322
tert-butyl 1-(cyclopropylmethyl)-3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138109196
[5-(tert-Butoxycarbonyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 66875063
tert-butyl 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69178130
1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 69516617
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 71204664
tert-butyl 1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604101
tert-butyl 1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 90167554
tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118357670
1-(3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone
CID 121373685
3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 121416908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 121373578) is tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(Br)nn2CC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is OOBKXVYNQFPIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3O2/c1-12(2,3)22-11(21)19-5-4-9-8(6-19)10(14)18-20(9)7-13(15,16)17/h4-7H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 384.20 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121373578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).