2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid

C14H13F3N2O2 — CID 16773898

IUPAC2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)O
InChIInChI=1S/C14H13F3N2O2/c1-8-12(7-13(20)21)9(2)19(18-8)11-5-3-4-10(6-11)14(15,16)17/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeySTKWESNKIQBSSO-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.14
Rot. Bonds3

About 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid (PubChem CID 16773898) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
PubChem CID16773898
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)O
InChIInChI=1S/C14H13F3N2O2/c1-8-12(7-13(20)21)9(2)19(18-8)11-5-3-4-10(6-11)14(15,16)17/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeySTKWESNKIQBSSO-UHFFFAOYSA-N
XLogP3.14
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid (CID 16773898) is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
The InChIKey is STKWESNKIQBSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8-12(7-13(20)21)9(2)19(18-8)11-5-3-4-10(6-11)14(15,16)17/h3-6H,7H2,1-2H3,(H,20,21).
What are the key properties of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid has a molecular weight of 298.26 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 16773898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).