3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid

C16H19FN2O2 — CID 167810324

IUPAC3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid
SMILESCc1nn(C(C)C)cc1-c1ccc(F)cc1CCC(=O)O
InChIInChI=1S/C16H19FN2O2/c1-10(2)19-9-15(11(3)18-19)14-6-5-13(17)8-12(14)4-7-16(20)21/h5-6,8-10H,4,7H2,1-3H3,(H,20,21)
InChIKeyTUYRSQDYSVOJHC-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.60
Rot. Bonds5

About 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid

3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid (PubChem CID 167810324) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid
PubChem CID167810324
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid
SMILESCc1nn(C(C)C)cc1-c1ccc(F)cc1CCC(=O)O
InChIInChI=1S/C16H19FN2O2/c1-10(2)19-9-15(11(3)18-19)14-6-5-13(17)8-12(14)4-7-16(20)21/h5-6,8-10H,4,7H2,1-3H3,(H,20,21)
InChIKeyTUYRSQDYSVOJHC-UHFFFAOYSA-N
XLogP3.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid?
The IUPAC name of 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid (CID 167810324) is 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid is Cc1nn(C(C)C)cc1-c1ccc(F)cc1CCC(=O)O.
What is the InChIKey of 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid?
The InChIKey is TUYRSQDYSVOJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-10(2)19-9-15(11(3)18-19)14-6-5-13(17)8-12(14)4-7-16(20)21/h5-6,8-10H,4,7H2,1-3H3,(H,20,21).
What are the key properties of 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid?
3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid has a molecular weight of 290.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 167810324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).