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

C25H21ClN2O4S — CID 67606899

IUPAC2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21ClN2O4S/c1-17-22(15-24(29)30)25(18-11-13-20(26)14-12-18)27-28(17)16-19-7-5-6-10-23(19)33(31,32)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyANJCDBTZMIILAS-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.02
Rot. Bonds7

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

2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid (PubChem CID 67606899) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid
PubChem CID67606899
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21ClN2O4S/c1-17-22(15-24(29)30)25(18-11-13-20(26)14-12-18)27-28(17)16-19-7-5-6-10-23(19)33(31,32)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,29,30)
InChIKeyANJCDBTZMIILAS-UHFFFAOYSA-N
XLogP5.02
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.02
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-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid (CID 67606899) is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccc(Cl)cc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid?
The InChIKey is ANJCDBTZMIILAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-17-22(15-24(29)30)25(18-11-13-20(26)14-12-18)27-28(17)16-19-7-5-6-10-23(19)33(31,32)21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,29,30).
What are the key properties of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid?
2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-3-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid has a molecular weight of 480.97 g/mol, XLogP of 5.02, 7 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-(4-chlorophenyl)-5-methylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 67606899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).