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

C7H7F3N2O2 — CID 22420286

IUPAC3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)6-4(3-11-12-6)1-2-5(13)14/h3H,1-2H2,(H,11,12)(H,13,14)
InChIKeyWRXNOKOWCBJBAX-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.45
Rot. Bonds3

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

3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid (PubChem CID 22420286) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
PubChem CID22420286
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)6-4(3-11-12-6)1-2-5(13)14/h3H,1-2H2,(H,11,12)(H,13,14)
InChIKeyWRXNOKOWCBJBAX-UHFFFAOYSA-N
XLogP1.45
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid (CID 22420286) is 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid is O=C(O)CCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is WRXNOKOWCBJBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-7(9,10)6-4(3-11-12-6)1-2-5(13)14/h3H,1-2H2,(H,11,12)(H,13,14).
What are the key properties of 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 208.14 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 22420286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).