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

C14H18F3N3O4 — CID 66875064

IUPACtert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(=O)On1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18F3N3O4/c1-8(21)24-20-10-5-6-19(12(22)23-13(2,3)4)7-9(10)11(18-20)14(15,16)17/h5-7H2,1-4H3
InChIKeyQRAFDWMPKOQPGC-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.17
Rot. Bonds1

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

tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 66875064) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID66875064
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Nametert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(=O)On1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H18F3N3O4/c1-8(21)24-20-10-5-6-19(12(22)23-13(2,3)4)7-9(10)11(18-20)14(15,16)17/h5-7H2,1-4H3
InChIKeyQRAFDWMPKOQPGC-UHFFFAOYSA-N
XLogP2.17
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 66875064) is tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(=O)On1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is QRAFDWMPKOQPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-8(21)24-20-10-5-6-19(12(22)23-13(2,3)4)7-9(10)11(18-20)14(15,16)17/h5-7H2,1-4H3.
What are the key properties of tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 349.31 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-acetyloxy-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 66875064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).