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

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methyl-5-phenylpyrazol-3-yl)methyl]piperazine-1-carboxylate
CID 89682653
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682719
Tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
CID 155521275
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]acetamide
CID 168281025
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 807838
1-[1-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71532979
1-[3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71532980
1-[3-(4-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71532981
1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533187
1-[1-(2,4-Difluoro-benzyl)-3-(4-fluoro-phenyl)-6-methyl-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-5-yl]-ethanone
CID 71533616
4-Methoxy-1-[[1-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperidine
CID 155512445
Tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
CID 155520602

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).