2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid

C13H14N2O2 — CID 54912398

IUPAC2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C)c(C)c1-c1ccccc1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-8-12(9(2)15(3)14-8)10-6-4-5-7-11(10)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyWMSYNLRAHUQJDB-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.40
Rot. Bonds2

About 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid

2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (PubChem CID 54912398) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
PubChem CID54912398
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1nn(C)c(C)c1-c1ccccc1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-8-12(9(2)15(3)14-8)10-6-4-5-7-11(10)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyWMSYNLRAHUQJDB-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (CID 54912398) is 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is Cc1nn(C)c(C)c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The InChIKey is WMSYNLRAHUQJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-12(9(2)15(3)14-8)10-6-4-5-7-11(10)13(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 54912398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).