4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

C17H13F3N4O3 — CID 68907279

IUPAC4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2cnn(Cc3ccoc3)c2)c2cc[nH]c2n1
InChIInChI=1S/C15H12N4O.C2HF3O2/c1-4-16-15-14(2-5-17-15)13(1)12-7-18-19(9-12)8-11-3-6-20-10-11;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,16,17);(H,6,7)
InChIKeyLXRJYTTUNUSYGC-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.70
Rot. Bonds3

About 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid

4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 68907279) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID68907279
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2cnn(Cc3ccoc3)c2)c2cc[nH]c2n1
InChIInChI=1S/C15H12N4O.C2HF3O2/c1-4-16-15-14(2-5-17-15)13(1)12-7-18-19(9-12)8-11-3-6-20-10-11;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,16,17);(H,6,7)
InChIKeyLXRJYTTUNUSYGC-UHFFFAOYSA-N
XLogP3.70
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid (CID 68907279) is 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2cnn(Cc3ccoc3)c2)c2cc[nH]c2n1.
What is the InChIKey of 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is LXRJYTTUNUSYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O.C2HF3O2/c1-4-16-15-14(2-5-17-15)13(1)12-7-18-19(9-12)8-11-3-6-20-10-11;3-2(4,5)1(6)7/h1-7,9-10H,8H2,(H,16,17);(H,6,7).
What are the key properties of 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid?
4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 378.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-3-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68907279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).