2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid

C14H16N2O3 — CID 50888969

IUPAC2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCc1cccc(-n2[nH]c(C)c(CC(=O)O)c2=O)c1C
InChIInChI=1S/C14H16N2O3/c1-8-5-4-6-12(9(8)2)16-14(19)11(7-13(17)18)10(3)15-16/h4-6,15H,7H2,1-3H3,(H,17,18)
InChIKeyWISOLPXEJBLCEB-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.72
Rot. Bonds3

About 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid

2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid (PubChem CID 50888969) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
PubChem CID50888969
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCc1cccc(-n2[nH]c(C)c(CC(=O)O)c2=O)c1C
InChIInChI=1S/C14H16N2O3/c1-8-5-4-6-12(9(8)2)16-14(19)11(7-13(17)18)10(3)15-16/h4-6,15H,7H2,1-3H3,(H,17,18)
InChIKeyWISOLPXEJBLCEB-UHFFFAOYSA-N
XLogP1.72
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid (CID 50888969) is 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid is Cc1cccc(-n2[nH]c(C)c(CC(=O)O)c2=O)c1C.
What is the InChIKey of 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
The InChIKey is WISOLPXEJBLCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-8-5-4-6-12(9(8)2)16-14(19)11(7-13(17)18)10(3)15-16/h4-6,15H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid?
2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 50888969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).