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

C26H24N2O4S — CID 67607248

IUPAC2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24N2O4S/c1-19-24(16-25(29)30)26(20-10-4-2-5-11-20)27-28(19)17-21-12-8-9-13-22(21)18-33(31,32)23-14-6-3-7-15-23/h2-15H,16-18H2,1H3,(H,29,30)
InChIKeySEQHEUASHFEMGK-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.51
Rot. Bonds8

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

2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 67607248) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
PubChem CID67607248
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H24N2O4S/c1-19-24(16-25(29)30)26(20-10-4-2-5-11-20)27-28(19)17-21-12-8-9-13-22(21)18-33(31,32)23-14-6-3-7-15-23/h2-15H,16-18H2,1H3,(H,29,30)
InChIKeySEQHEUASHFEMGK-UHFFFAOYSA-N
XLogP4.51
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (CID 67607248) is 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is SEQHEUASHFEMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-19-24(16-25(29)30)26(20-10-4-2-5-11-20)27-28(19)17-21-12-8-9-13-22(21)18-33(31,32)23-14-6-3-7-15-23/h2-15H,16-18H2,1H3,(H,29,30).
What are the key properties of 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 460.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(benzenesulfonylmethyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67607248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).