5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

C22H24F3N3O3S — CID 154888993

IUPAC5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCc3[nH]nc(CSc4ccccc4)c3C2)oc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3OS.C2HF3O2/c1-14-10-16(24-15(14)2)11-23-9-8-19-18(12-23)20(22-21-19)13-25-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,10H,8-9,11-13H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyKEJMQPDRBZKJEK-UHFFFAOYSA-N
MW467.51 g/mol
LogP5.10
Rot. Bonds5

About 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 154888993) has the molecular formula C22H24F3N3O3S and a molecular weight of 467.51 g/mol. Its IUPAC name is 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID154888993
Molecular FormulaC22H24F3N3O3S
Molecular Weight467.51 g/mol
Exact Mass467.15
IUPAC Name5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCc3[nH]nc(CSc4ccccc4)c3C2)oc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3OS.C2HF3O2/c1-14-10-16(24-15(14)2)11-23-9-8-19-18(12-23)20(22-21-19)13-25-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,10H,8-9,11-13H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyKEJMQPDRBZKJEK-UHFFFAOYSA-N
XLogP5.10
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

N,N-dimethyl-5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118742233
[5-[(5-Methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
CID 118746985
[3-(3-Fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 25286480
[3-(Difluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-ylfuran-2-yl)methanone
CID 137994803
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(furan-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154884879
1-(furan-2-yl)-N-methyl-N-[(3-thiophen-3-yl-1H-pyrazol-5-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 154886106
5-[(4,5-Dimethylfuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 154886302
5-[(5-methylfuran-2-yl)methyl]-3-[(E)-2-phenylethenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 154887487
5-[(3,5-Dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 154892194
[6-[(5-Methylfuran-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
CID 155860222
5-[(5-Methylfuran-2-yl)methyl]-3-(2-phenylethenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 171149543
[6-[(5-Methylfuran-2-yl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672661

Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 154888993) is 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is Cc1cc(CN2CCc3[nH]nc(CSc4ccccc4)c3C2)oc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is KEJMQPDRBZKJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS.C2HF3O2/c1-14-10-16(24-15(14)2)11-23-9-8-19-18(12-23)20(22-21-19)13-25-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,10H,8-9,11-13H2,1-2H3,(H,21,22);(H,6,7).
What are the key properties of 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 467.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethylfuran-2-yl)methyl]-3-(phenylsulfanylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).