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

C20H24F3N3O2 — CID 118570106

IUPACtert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCc1ccc(Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C20H24F3N3O2/c1-13-5-7-14(8-6-13)11-26-16-12-25(18(27)28-19(2,3)4)10-9-15(16)17(24-26)20(21,22)23/h5-8H,9-12H2,1-4H3
InChIKeyOQWKFRJOQBJAFH-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.55
Rot. Bonds2

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

tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570106) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570106
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Nametert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCc1ccc(Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C20H24F3N3O2/c1-13-5-7-14(8-6-13)11-26-16-12-25(18(27)28-19(2,3)4)10-9-15(16)17(24-26)20(21,22)23/h5-8H,9-12H2,1-4H3
InChIKeyOQWKFRJOQBJAFH-UHFFFAOYSA-N
XLogP4.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570106) is tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is Cc1ccc(Cn2nc(C(F)(F)F)c3c2CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is OQWKFRJOQBJAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-13-5-7-14(8-6-13)11-26-16-12-25(18(27)28-19(2,3)4)10-9-15(16)17(24-26)20(21,22)23/h5-8H,9-12H2,1-4H3.
What are the key properties of tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).