3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid

C14H10F6N2O2 — CID 125482193

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24)
InChIKeyWSFKMLQSYRCAQE-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.06
Rot. Bonds4

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid

3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid (PubChem CID 125482193) has the molecular formula C14H10F6N2O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid
PubChem CID125482193
Molecular FormulaC14H10F6N2O2
Molecular Weight352.23 g/mol
Exact Mass352.06
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24)
InChIKeyWSFKMLQSYRCAQE-UHFFFAOYSA-N
XLogP4.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid (CID 125482193) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid?
The InChIKey is WSFKMLQSYRCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O2/c15-13(16,17)9-5-8(6-10(7-9)14(18,19)20)11-1-3-22(21-11)4-2-12(23)24/h1,3,5-7H,2,4H2,(H,23,24).
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid?
3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid has a molecular weight of 352.23 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 125482193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).