3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid

C9H11F3N2O2 — CID 105497421

IUPAC3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid
SMILESCCn1ncc(CCC(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-14-8(9(10,11)12)6(5-13-14)3-4-7(15)16/h5H,2-4H2,1H3,(H,15,16)
InChIKeyYHJGJZQYLGMCLL-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.94
Rot. Bonds4

About 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid

3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid (PubChem CID 105497421) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid
PubChem CID105497421
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid
SMILESCCn1ncc(CCC(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-14-8(9(10,11)12)6(5-13-14)3-4-7(15)16/h5H,2-4H2,1H3,(H,15,16)
InChIKeyYHJGJZQYLGMCLL-UHFFFAOYSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid (CID 105497421) is 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid is CCn1ncc(CCC(=O)O)c1C(F)(F)F.
What is the InChIKey of 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
The InChIKey is YHJGJZQYLGMCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-14-8(9(10,11)12)6(5-13-14)3-4-7(15)16/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid?
3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid has a molecular weight of 236.19 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 105497421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).