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

C20H30F3N3O2 — CID 118570104

IUPACtert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CCC3CCCCC3)c2C1
InChIInChI=1S/C20H30F3N3O2/c1-19(2,3)28-18(27)25-11-10-15-16(13-25)26(24-17(15)20(21,22)23)12-9-14-7-5-4-6-8-14/h14H,4-13H2,1-3H3
InChIKeyCZOZXOHNXJHAPO-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.17
Rot. Bonds3

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

tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570104) has the molecular formula C20H30F3N3O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570104
Molecular FormulaC20H30F3N3O2
Molecular Weight401.47 g/mol
Exact Mass401.23
IUPAC Nametert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CCC3CCCCC3)c2C1
InChIInChI=1S/C20H30F3N3O2/c1-19(2,3)28-18(27)25-11-10-15-16(13-25)26(24-17(15)20(21,22)23)12-9-14-7-5-4-6-8-14/h14H,4-13H2,1-3H3
InChIKeyCZOZXOHNXJHAPO-UHFFFAOYSA-N
XLogP5.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate with MolForge

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Related Compounds

1-(4-Methyl-piperidin-1-yl)-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-ethanone
CID 649781
1-(3,5-Dimethylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 168300272
1-tert-Butoxycarbonyl-4-(2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-(2H)-indazol-3-yl)piperidine
CID 21912773
1-Carboxymethyl-3-trifluoromethyl-1,4,5,7-tetrahydro-pyrazolo[3,4-C]pyridine-6-carboxylic acid tert-butyl ester
CID 66873955
tert-Butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 66874650
[5-(tert-Butoxycarbonyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 66875063
Tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid
CID 67203652
tert-butyl 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69178130
1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 69516617
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 71204664
tert-butyl 1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604101
tert-Butyl {2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethyl}carbamate
CID 86653501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570104) is tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-(2-cyclohexylethyl)-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(CCC3CCCCC3)c2C1.
What is the InChIKey of tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is CZOZXOHNXJHAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O2/c1-19(2,3)28-18(27)25-11-10-15-16(13-25)26(24-17(15)20(21,22)23)12-9-14-7-5-4-6-8-14/h14H,4-13H2,1-3H3.
What are the key properties of tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).