3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid

C12H10F2N2O2 — CID 116818186

IUPAC3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccn(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H10F2N2O2/c13-10-3-2-9(7-11(10)14)16-6-5-8(15-16)1-4-12(17)18/h2-3,5-7H,1,4H2,(H,17,18)
InChIKeyZGDJQNKPFZTAST-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.17
Rot. Bonds4

About 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid

3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid (PubChem CID 116818186) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid
PubChem CID116818186
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccn(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H10F2N2O2/c13-10-3-2-9(7-11(10)14)16-6-5-8(15-16)1-4-12(17)18/h2-3,5-7H,1,4H2,(H,17,18)
InChIKeyZGDJQNKPFZTAST-UHFFFAOYSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid (CID 116818186) is 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid is O=C(O)CCc1ccn(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is ZGDJQNKPFZTAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c13-10-3-2-9(7-11(10)14)16-6-5-8(15-16)1-4-12(17)18/h2-3,5-7H,1,4H2,(H,17,18).
What are the key properties of 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid?
3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 252.22 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 116818186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).