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

C21H23N3O4S — CID 67606768

IUPAC2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H23N3O4S/c1-15-18(13-20(25)26)21(16-9-5-4-6-10-16)22-24(15)14-17-11-7-8-12-19(17)29(27,28)23(2)3/h4-12H,13-14H2,1-3H3,(H,25,26)
InChIKeyGYRAVLWEBOFTPP-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.78
Rot. Bonds7

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

2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (PubChem CID 67606768) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
PubChem CID67606768
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H23N3O4S/c1-15-18(13-20(25)26)21(16-9-5-4-6-10-16)22-24(15)14-17-11-7-8-12-19(17)29(27,28)23(2)3/h4-12H,13-14H2,1-3H3,(H,25,26)
InChIKeyGYRAVLWEBOFTPP-UHFFFAOYSA-N
XLogP2.78
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid (CID 67606768) is 2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
The InChIKey is GYRAVLWEBOFTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-18(13-20(25)26)21(16-9-5-4-6-10-16)22-24(15)14-17-11-7-8-12-19(17)29(27,28)23(2)3/h4-12H,13-14H2,1-3H3,(H,25,26).
What are the key properties of 2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid?
2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid has a molecular weight of 413.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67606768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).