3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid

C9H12F2N2O2 — CID 84683416

IUPAC3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid
SMILESCC(F)(F)Cn1cc(CCC(=O)O)cn1
InChIInChI=1S/C9H12F2N2O2/c1-9(10,11)6-13-5-7(4-12-13)2-3-8(14)15/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyMFIUSEQFBVKWNY-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.56
Rot. Bonds5

About 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid

3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid (PubChem CID 84683416) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid
PubChem CID84683416
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid
SMILESCC(F)(F)Cn1cc(CCC(=O)O)cn1
InChIInChI=1S/C9H12F2N2O2/c1-9(10,11)6-13-5-7(4-12-13)2-3-8(14)15/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyMFIUSEQFBVKWNY-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid (CID 84683416) is 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid is CC(F)(F)Cn1cc(CCC(=O)O)cn1.
What is the InChIKey of 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid?
The InChIKey is MFIUSEQFBVKWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-9(10,11)6-13-5-7(4-12-13)2-3-8(14)15/h4-5H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid?
3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid has a molecular weight of 218.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoropropyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 84683416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).