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

C14H16N2O2 — CID 81111614

IUPAC5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1ccc(-c2c(C)nn(C)c2C)c(C(=O)O)c1
InChIInChI=1S/C14H16N2O2/c1-8-5-6-11(12(7-8)14(17)18)13-9(2)15-16(4)10(13)3/h5-7H,1-4H3,(H,17,18)
InChIKeyGHAPNSPRROUVMD-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.71
Rot. Bonds2

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

5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (PubChem CID 81111614) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
PubChem CID81111614
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid
SMILESCc1ccc(-c2c(C)nn(C)c2C)c(C(=O)O)c1
InChIInChI=1S/C14H16N2O2/c1-8-5-6-11(12(7-8)14(17)18)13-9(2)15-16(4)10(13)3/h5-7H,1-4H3,(H,17,18)
InChIKeyGHAPNSPRROUVMD-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The IUPAC name of 5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid (CID 81111614) is 5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is Cc1ccc(-c2c(C)nn(C)c2C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
The InChIKey is GHAPNSPRROUVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8-5-6-11(12(7-8)14(17)18)13-9(2)15-16(4)10(13)3/h5-7H,1-4H3,(H,17,18).
What are the key properties of 5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid?
5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1,3,5-trimethylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 81111614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).