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

C19H22F3N3O2 — CID 118570117

IUPACtert-butyl 1-benzyl-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/C19H22F3N3O2/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/h4-8H,9-12H2,1-3H3
InChIKeyQQWCSDHJDNVHDD-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.24
Rot. Bonds2

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

tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570117) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570117
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Nametert-butyl 1-benzyl-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/C19H22F3N3O2/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/h4-8H,9-12H2,1-3H3
InChIKeyQQWCSDHJDNVHDD-UHFFFAOYSA-N
XLogP4.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570117) is tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-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-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is QQWCSDHJDNVHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/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/h4-8H,9-12H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).