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

C20H21F6N3O2 — CID 118570107

IUPACtert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C20H21F6N3O2/c1-18(2,3)31-17(30)28-9-8-14-15(11-28)29(27-16(14)20(24,25)26)10-12-4-6-13(7-5-12)19(21,22)23/h4-7H,8-11H2,1-3H3
InChIKeyICILOMJDOBDZPG-UHFFFAOYSA-N
MW449.40 g/mol
LogP5.26
Rot. Bonds2

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

tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570107) has the molecular formula C20H21F6N3O2 and a molecular weight of 449.40 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570107
Molecular FormulaC20H21F6N3O2
Molecular Weight449.40 g/mol
Exact Mass449.15
IUPAC Nametert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C20H21F6N3O2/c1-18(2,3)31-17(30)28-9-8-14-15(11-28)29(27-16(14)20(24,25)26)10-12-4-6-13(7-5-12)19(21,22)23/h4-7H,8-11H2,1-3H3
InChIKeyICILOMJDOBDZPG-UHFFFAOYSA-N
XLogP5.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570107) is tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is ICILOMJDOBDZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O2/c1-18(2,3)31-17(30)28-9-8-14-15(11-28)29(27-16(14)20(24,25)26)10-12-4-6-13(7-5-12)19(21,22)23/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 449.40 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).