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

C19H21F4N3O2 — CID 118561410

IUPACtert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H21F4N3O2/c1-18(2,3)28-17(27)25-9-8-14-15(11-25)26(24-16(14)19(21,22)23)10-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyXCZBXYOIXXUZOA-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.38
Rot. Bonds2

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

tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118561410) has the molecular formula C19H21F4N3O2 and a molecular weight of 399.39 g/mol. Its IUPAC name is tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118561410
Molecular FormulaC19H21F4N3O2
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H21F4N3O2/c1-18(2,3)28-17(27)25-9-8-14-15(11-25)26(24-16(14)19(21,22)23)10-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyXCZBXYOIXXUZOA-UHFFFAOYSA-N
XLogP4.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645933
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645935
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-[3-(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533025
1-[1-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118561410) is tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is XCZBXYOIXXUZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O2/c1-18(2,3)28-17(27)25-9-8-14-15(11-25)26(24-16(14)19(21,22)23)10-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 399.39 g/mol, XLogP of 4.38, 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-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118561410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).