methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate

C18H12F3N3O3 — CID 147763187

IUPACmethyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc2c(cn1)c(-c1coc3ccccc13)nn2CC(F)(F)F
InChIInChI=1S/C18H12F3N3O3/c1-26-17(25)13-6-14-11(7-22-13)16(23-24(14)9-18(19,20)21)12-8-27-15-5-3-2-4-10(12)15/h2-8H,9H2,1H3
InChIKeyHEMCULCCGSBTTQ-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.19
Rot. Bonds3

About methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate

methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate (PubChem CID 147763187) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate
PubChem CID147763187
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Namemethyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc2c(cn1)c(-c1coc3ccccc13)nn2CC(F)(F)F
InChIInChI=1S/C18H12F3N3O3/c1-26-17(25)13-6-14-11(7-22-13)16(23-24(14)9-18(19,20)21)12-8-27-15-5-3-2-4-10(12)15/h2-8H,9H2,1H3
InChIKeyHEMCULCCGSBTTQ-UHFFFAOYSA-N
XLogP4.19
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate (CID 147763187) is methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate is COC(=O)c1cc2c(cn1)c(-c1coc3ccccc13)nn2CC(F)(F)F.
What is the InChIKey of methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate?
The InChIKey is HEMCULCCGSBTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-26-17(25)13-6-14-11(7-22-13)16(23-24(14)9-18(19,20)21)12-8-27-15-5-3-2-4-10(12)15/h2-8H,9H2,1H3.
What are the key properties of methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate?
methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate has a molecular weight of 375.31 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzofuran-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 147763187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).