2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C14H13F3N2O2 — CID 58326590

IUPAC2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCC(C)c1cc(C(F)(F)F)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C14H13F3N2O2/c1-8(2)11-7-12(14(15,16)17)18-19(11)10-6-4-3-5-9(10)13(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyVZTJRTDWTUYLGX-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.71
Rot. Bonds3

About 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 58326590) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID58326590
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCC(C)c1cc(C(F)(F)F)nn1-c1ccccc1C(=O)O
InChIInChI=1S/C14H13F3N2O2/c1-8(2)11-7-12(14(15,16)17)18-19(11)10-6-4-3-5-9(10)13(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyVZTJRTDWTUYLGX-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 58326590) is 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is CC(C)c1cc(C(F)(F)F)nn1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is VZTJRTDWTUYLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8(2)11-7-12(14(15,16)17)18-19(11)10-6-4-3-5-9(10)13(20)21/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 298.26 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 58326590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).