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

C20H22F3N3O3S — CID 154886302

IUPAC5-[(4,5-dimethylfuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCc3[nH]nc(Cc4cccs4)c3C2)oc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3OS.C2HF3O2/c1-12-8-14(22-13(12)2)10-21-6-5-17-16(11-21)18(20-19-17)9-15-4-3-7-23-15;3-2(4,5)1(6)7/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,20);(H,6,7)
InChIKeyZLMUPTGCTRQHOD-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.46
Rot. Bonds4

About 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

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 (PubChem CID 154886302) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(4,5-dimethylfuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID154886302
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name5-[(4,5-dimethylfuran-2-yl)methyl]-3-(thiophen-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCc3[nH]nc(Cc4cccs4)c3C2)oc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3OS.C2HF3O2/c1-12-8-14(22-13(12)2)10-21-6-5-17-16(11-21)18(20-19-17)9-15-4-3-7-23-15;3-2(4,5)1(6)7/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,20);(H,6,7)
InChIKeyZLMUPTGCTRQHOD-UHFFFAOYSA-N
XLogP4.46
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2CCc3[nH]nc(Cc4cccs4)c3C2)oc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZLMUPTGCTRQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS.C2HF3O2/c1-12-8-14(22-13(12)2)10-21-6-5-17-16(11-21)18(20-19-17)9-15-4-3-7-23-15;3-2(4,5)1(6)7/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,19,20);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 441.48 g/mol, XLogP of 4.46, 4 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-(thiophen-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).