2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid

C26H22N2O3 — CID 67607274

IUPAC2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C26H22N2O3/c1-18-23(16-24(29)30)25(19-10-4-2-5-11-19)27-28(18)17-21-14-8-9-15-22(21)26(31)20-12-6-3-7-13-20/h2-15H,16-17H2,1H3,(H,29,30)
InChIKeyLKEIUASPPLDGSX-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.76
Rot. Bonds7

About 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid

2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 67607274) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
PubChem CID67607274
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C26H22N2O3/c1-18-23(16-24(29)30)25(19-10-4-2-5-11-19)27-28(18)17-21-14-8-9-15-22(21)26(31)20-12-6-3-7-13-20/h2-15H,16-17H2,1H3,(H,29,30)
InChIKeyLKEIUASPPLDGSX-UHFFFAOYSA-N
XLogP4.76
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (CID 67607274) is 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is LKEIUASPPLDGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-18-23(16-24(29)30)25(19-10-4-2-5-11-19)27-28(18)17-21-14-8-9-15-22(21)26(31)20-12-6-3-7-13-20/h2-15H,16-17H2,1H3,(H,29,30).
What are the key properties of 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 410.47 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-benzoylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67607274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).