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

C15H22F3N3O2 — CID 71204664

IUPACtert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)n1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H22F3N3O2/c1-9(2)21-11-8-20(13(22)23-14(3,4)5)7-6-10(11)12(19-21)15(16,17)18/h9H,6-8H2,1-5H3
InChIKeyJVLYOTXNJGAYGP-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.78
Rot. Bonds1

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

tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 71204664) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID71204664
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Nametert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)n1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H22F3N3O2/c1-9(2)21-11-8-20(13(22)23-14(3,4)5)7-6-10(11)12(19-21)15(16,17)18/h9H,6-8H2,1-5H3
InChIKeyJVLYOTXNJGAYGP-UHFFFAOYSA-N
XLogP3.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 71204664) is tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)n1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is JVLYOTXNJGAYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-9(2)21-11-8-20(13(22)23-14(3,4)5)7-6-10(11)12(19-21)15(16,17)18/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 71204664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).