3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

C9H8F5N3O2 — CID 87870521

IUPAC3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1
InChIInChI=1S/C9H8F5N3O2/c10-8(11,9(12,13)14)6-4-3-17(7(18)19)2-1-5(4)15-16-6/h1-3H2,(H,15,16)(H,18,19)
InChIKeyLPEGYDSRCYQRLL-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.10
Rot. Bonds1

About 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid

3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 87870521) has the molecular formula C9H8F5N3O2 and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID87870521
Molecular FormulaC9H8F5N3O2
Molecular Weight285.17 g/mol
Exact Mass285.05
IUPAC Name3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1
InChIInChI=1S/C9H8F5N3O2/c10-8(11,9(12,13)14)6-4-3-17(7(18)19)2-1-5(4)15-16-6/h1-3H2,(H,15,16)(H,18,19)
InChIKeyLPEGYDSRCYQRLL-UHFFFAOYSA-N
XLogP2.10
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 87870521) is 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is O=C(O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is LPEGYDSRCYQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N3O2/c10-8(11,9(12,13)14)6-4-3-17(7(18)19)2-1-5(4)15-16-6/h1-3H2,(H,15,16)(H,18,19).
What are the key properties of 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid?
3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 285.17 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 87870521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).