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

C18H26F3N3O2 — CID 118570138

IUPACtert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(C3CCCCC3)c2C1
InChIInChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)23-10-9-13-14(11-23)24(12-7-5-4-6-8-12)22-15(13)18(19,20)21/h12H,4-11H2,1-3H3
InChIKeyMJWLNRQEZNVEIF-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.70
Rot. Bonds1

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

tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570138) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570138
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(C3CCCCC3)c2C1
InChIInChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)23-10-9-13-14(11-23)24(12-7-5-4-6-8-12)22-15(13)18(19,20)21/h12H,4-11H2,1-3H3
InChIKeyMJWLNRQEZNVEIF-UHFFFAOYSA-N
XLogP4.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-iodo-2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 132354122
2-cyclopropyl-1-[3-[(dimethylamino)methyl]-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742511
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-acetyloxy-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 66873956
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 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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570138) is tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-cyclohexyl-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(C3CCCCC3)c2C1.
What is the InChIKey of tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is MJWLNRQEZNVEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-17(2,3)26-16(25)23-10-9-13-14(11-23)24(12-7-5-4-6-8-12)22-15(13)18(19,20)21/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).