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

C16H17F2N3O2 — CID 82586111

IUPAC3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid
SMILESCN1CCc2c(c(-c3ccc(F)c(F)c3)nn2CCC(=O)O)C1
InChIInChI=1S/C16H17F2N3O2/c1-20-6-4-14-11(9-20)16(19-21(14)7-5-15(22)23)10-2-3-12(17)13(18)8-10/h2-3,8H,4-7,9H2,1H3,(H,22,23)
InChIKeyICDMLYRZCIVHRM-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.29
Rot. Bonds4

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

3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid (PubChem CID 82586111) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid
PubChem CID82586111
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid
SMILESCN1CCc2c(c(-c3ccc(F)c(F)c3)nn2CCC(=O)O)C1
InChIInChI=1S/C16H17F2N3O2/c1-20-6-4-14-11(9-20)16(19-21(14)7-5-15(22)23)10-2-3-12(17)13(18)8-10/h2-3,8H,4-7,9H2,1H3,(H,22,23)
InChIKeyICDMLYRZCIVHRM-UHFFFAOYSA-N
XLogP2.29
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid (CID 82586111) is 3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid is CN1CCc2c(c(-c3ccc(F)c(F)c3)nn2CCC(=O)O)C1.
What is the InChIKey of 3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
The InChIKey is ICDMLYRZCIVHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-20-6-4-14-11(9-20)16(19-21(14)7-5-15(22)23)10-2-3-12(17)13(18)8-10/h2-3,8H,4-7,9H2,1H3,(H,22,23).
What are the key properties of 3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid?
3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-difluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propanoic acid is sourced from PubChem (CID 82586111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).