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

C20H30F3N3O2 — CID 118570118

IUPACtert-butyl 1-[(4-methylcyclohexyl)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/C20H30F3N3O2/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/h13-14H,5-12H2,1-4H3
InChIKeyPUWKPNVRRXCIJW-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.02
Rot. Bonds2

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

tert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570118) has the molecular formula C20H30F3N3O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570118
Molecular FormulaC20H30F3N3O2
Molecular Weight401.47 g/mol
Exact Mass401.23
IUPAC Nametert-butyl 1-[(4-methylcyclohexyl)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/C20H30F3N3O2/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/h13-14H,5-12H2,1-4H3
InChIKeyPUWKPNVRRXCIJW-UHFFFAOYSA-N
XLogP5.02
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570118) is tert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-methylcyclohexyl)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-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is PUWKPNVRRXCIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O2/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/h13-14H,5-12H2,1-4H3.
What are the key properties of tert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 5.02, 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-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).