3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid

C17H20FN3O2 — CID 82586091

IUPAC3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid
SMILESCN1CCc2c(c(Cc3ccc(F)cc3)nn2CCC(=O)O)C1
InChIInChI=1S/C17H20FN3O2/c1-20-8-6-16-14(11-20)15(19-21(16)9-7-17(22)23)10-12-2-4-13(18)5-3-12/h2-5H,6-11H2,1H3,(H,22,23)
InChIKeyLLTVERKXJKALBN-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.08
Rot. Bonds5

About 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid

3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid (PubChem CID 82586091) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid
PubChem CID82586091
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid
SMILESCN1CCc2c(c(Cc3ccc(F)cc3)nn2CCC(=O)O)C1
InChIInChI=1S/C17H20FN3O2/c1-20-8-6-16-14(11-20)15(19-21(16)9-7-17(22)23)10-12-2-4-13(18)5-3-12/h2-5H,6-11H2,1H3,(H,22,23)
InChIKeyLLTVERKXJKALBN-UHFFFAOYSA-N
XLogP2.08
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid (CID 82586091) is 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid is CN1CCc2c(c(Cc3ccc(F)cc3)nn2CCC(=O)O)C1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The InChIKey is LLTVERKXJKALBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-20-8-6-16-14(11-20)15(19-21(16)9-7-17(22)23)10-12-2-4-13(18)5-3-12/h2-5H,6-11H2,1H3,(H,22,23).
What are the key properties of 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 82586091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).