2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C20H20N2O4S — CID 67607200

IUPAC2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c(C)c1CC(=O)O
InChIInChI=1S/C20H20N2O4S/c1-14-18(12-20(23)24)15(2)22(21-14)13-16-8-6-7-11-19(16)27(25,26)17-9-4-3-5-10-17/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeySTAAABGFPYEVCS-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.01
Rot. Bonds6

About 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 67607200) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID67607200
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c(C)c1CC(=O)O
InChIInChI=1S/C20H20N2O4S/c1-14-18(12-20(23)24)15(2)22(21-14)13-16-8-6-7-11-19(16)27(25,26)17-9-4-3-5-10-17/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeySTAAABGFPYEVCS-UHFFFAOYSA-N
XLogP3.01
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 67607200) is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is STAAABGFPYEVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-14-18(12-20(23)24)15(2)22(21-14)13-16-8-6-7-11-19(16)27(25,26)17-9-4-3-5-10-17/h3-11H,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 384.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67607200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).