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

C19H28F3N3O2 — CID 118570126

IUPACtert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CC3CCCCC3)c2C1
InChIInChI=1S/C19H28F3N3O2/c1-18(2,3)27-17(26)24-10-9-14-15(12-24)25(23-16(14)19(20,21)22)11-13-7-5-4-6-8-13/h13H,4-12H2,1-3H3
InChIKeyVVAFYQKFIBJVGX-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.78
Rot. Bonds2

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

tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570126) has the molecular formula C19H28F3N3O2 and a molecular weight of 387.45 g/mol. Its IUPAC name is tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570126
Molecular FormulaC19H28F3N3O2
Molecular Weight387.45 g/mol
Exact Mass387.21
IUPAC Nametert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CC3CCCCC3)c2C1
InChIInChI=1S/C19H28F3N3O2/c1-18(2,3)27-17(26)24-10-9-14-15(12-24)25(23-16(14)19(20,21)22)11-13-7-5-4-6-8-13/h13H,4-12H2,1-3H3
InChIKeyVVAFYQKFIBJVGX-UHFFFAOYSA-N
XLogP4.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-(cyclohexylmethyl)-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
tert-butyl 3-iodo-2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 132354122
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
tert-Butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 66874752
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570126) is tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-(cyclohexylmethyl)-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(CC3CCCCC3)c2C1.
What is the InChIKey of tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is VVAFYQKFIBJVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O2/c1-18(2,3)27-17(26)24-10-9-14-15(12-24)25(23-16(14)19(20,21)22)11-13-7-5-4-6-8-13/h13H,4-12H2,1-3H3.
What are the key properties of tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 387.45 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).