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

C14H16N2O2 — CID 62134606

IUPAC2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1C(=O)O
InChIInChI=1S/C14H16N2O2/c1-8-7-12(5-6-13(8)14(17)18)16-11(4)9(2)10(3)15-16/h5-7H,1-4H3,(H,17,18)
InChIKeyXROWGUOVJNBXDE-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.80
Rot. Bonds2

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

2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid (PubChem CID 62134606) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
PubChem CID62134606
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1C(=O)O
InChIInChI=1S/C14H16N2O2/c1-8-7-12(5-6-13(8)14(17)18)16-11(4)9(2)10(3)15-16/h5-7H,1-4H3,(H,17,18)
InChIKeyXROWGUOVJNBXDE-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid?
The IUPAC name of 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid (CID 62134606) is 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid is Cc1cc(-n2nc(C)c(C)c2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid?
The InChIKey is XROWGUOVJNBXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8-7-12(5-6-13(8)14(17)18)16-11(4)9(2)10(3)15-16/h5-7H,1-4H3,(H,17,18).
What are the key properties of 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid?
2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 62134606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).