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

C15H18F3N3O3 — CID 154892194

IUPAC5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(CN2CCc3[nH]ncc3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O.C2HF3O2/c1-9-5-10(2)17-13(9)8-16-4-3-12-11(7-16)6-14-15-12;3-2(4,5)1(6)7/h5-6H,3-4,7-8H2,1-2H3,(H,14,15);(H,6,7)
InChIKeyOELVKHQFVGRSIN-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.81
Rot. Bonds2

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

5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 154892194) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID154892194
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(CN2CCc3[nH]ncc3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N3O.C2HF3O2/c1-9-5-10(2)17-13(9)8-16-4-3-12-11(7-16)6-14-15-12;3-2(4,5)1(6)7/h5-6H,3-4,7-8H2,1-2H3,(H,14,15);(H,6,7)
InChIKeyOELVKHQFVGRSIN-UHFFFAOYSA-N
XLogP2.81
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid (CID 154892194) is 5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is Cc1cc(C)c(CN2CCc3[nH]ncc3C2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is OELVKHQFVGRSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.C2HF3O2/c1-9-5-10(2)17-13(9)8-16-4-3-12-11(7-16)6-14-15-12;3-2(4,5)1(6)7/h5-6H,3-4,7-8H2,1-2H3,(H,14,15);(H,6,7).
What are the key properties of 5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid?
5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 345.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154892194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).