3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid

C9H13FN2O2 — CID 84733745

IUPAC3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C)(F)c1ccnn1CCC(=O)O
InChIInChI=1S/C9H13FN2O2/c1-9(2,10)7-3-5-11-12(7)6-4-8(13)14/h3,5H,4,6H2,1-2H3,(H,13,14)
InChIKeyVRARLHBSMXVFBV-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.56
Rot. Bonds4

About 3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid

3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid (PubChem CID 84733745) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid
PubChem CID84733745
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Name3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C)(F)c1ccnn1CCC(=O)O
InChIInChI=1S/C9H13FN2O2/c1-9(2,10)7-3-5-11-12(7)6-4-8(13)14/h3,5H,4,6H2,1-2H3,(H,13,14)
InChIKeyVRARLHBSMXVFBV-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
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-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid (CID 84733745) is 3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid is CC(C)(F)c1ccnn1CCC(=O)O.
What is the InChIKey of 3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid?
The InChIKey is VRARLHBSMXVFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-9(2,10)7-3-5-11-12(7)6-4-8(13)14/h3,5H,4,6H2,1-2H3,(H,13,14).
What are the key properties of 3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid?
3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid has a molecular weight of 200.21 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluoropropan-2-yl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 84733745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).