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

C14H16N2O3 — CID 63275244

IUPAC2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
SMILESCC1=NN(Cc2cccc(C)c2)C(=O)C1CC(=O)O
InChIInChI=1S/C14H16N2O3/c1-9-4-3-5-11(6-9)8-16-14(19)12(7-13(17)18)10(2)15-16/h3-6,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyUWQZLBPEGICGLF-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.80
Rot. Bonds4

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

2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid (PubChem CID 63275244) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
PubChem CID63275244
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
SMILESCC1=NN(Cc2cccc(C)c2)C(=O)C1CC(=O)O
InChIInChI=1S/C14H16N2O3/c1-9-4-3-5-11(6-9)8-16-14(19)12(7-13(17)18)10(2)15-16/h3-6,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyUWQZLBPEGICGLF-UHFFFAOYSA-N
XLogP1.80
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid (CID 63275244) is 2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid is CC1=NN(Cc2cccc(C)c2)C(=O)C1CC(=O)O.
What is the InChIKey of 2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid?
The InChIKey is UWQZLBPEGICGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-4-3-5-11(6-9)8-16-14(19)12(7-13(17)18)10(2)15-16/h3-6,12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid?
2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 63275244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).