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

C19H21F4N3O2 — CID 118570111

IUPACtert-butyl 1-[(3-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(Cc3cccc(F)c3)c2C1
InChIInChI=1S/C19H21F4N3O2/c1-18(2,3)28-17(27)25-8-7-14-15(11-25)26(24-16(14)19(21,22)23)10-12-5-4-6-13(20)9-12/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyPSBLQUMTXIQDAW-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.38
Rot. Bonds2

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

tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570111) has the molecular formula C19H21F4N3O2 and a molecular weight of 399.39 g/mol. Its IUPAC name is tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570111
Molecular FormulaC19H21F4N3O2
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Nametert-butyl 1-[(3-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(Cc3cccc(F)c3)c2C1
InChIInChI=1S/C19H21F4N3O2/c1-18(2,3)28-17(27)25-8-7-14-15(11-25)26(24-16(14)19(21,22)23)10-12-5-4-6-13(20)9-12/h4-6,9H,7-8,10-11H2,1-3H3
InChIKeyPSBLQUMTXIQDAW-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570111) is tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-[(3-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(Cc3cccc(F)c3)c2C1.
What is the InChIKey of tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is PSBLQUMTXIQDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O2/c1-18(2,3)28-17(27)25-8-7-14-15(11-25)26(24-16(14)19(21,22)23)10-12-5-4-6-13(20)9-12/h4-6,9H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-[(3-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-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).