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

C14H20F3N3O2 — CID 118357670

IUPACtert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCCn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H20F3N3O2/c1-5-20-10-8-19(12(21)22-13(2,3)4)7-6-9(10)11(18-20)14(15,16)17/h5-8H2,1-4H3
InChIKeyRBMWIHRZEGDRAF-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.21
Rot. Bonds1

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

tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118357670) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118357670
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Nametert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCCn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C14H20F3N3O2/c1-5-20-10-8-19(12(21)22-13(2,3)4)7-6-9(10)11(18-20)14(15,16)17/h5-8H2,1-4H3
InChIKeyRBMWIHRZEGDRAF-UHFFFAOYSA-N
XLogP3.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118357670) is tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CCn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is RBMWIHRZEGDRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-5-20-10-8-19(12(21)22-13(2,3)4)7-6-9(10)11(18-20)14(15,16)17/h5-8H2,1-4H3.
What are the key properties of tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118357670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).