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

C24H21N3O4S — CID 71624966

IUPAC2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccncc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21N3O4S/c1-17-21(15-23(28)29)24(18-11-13-25-14-12-18)26-27(17)16-19-7-5-6-10-22(19)32(30,31)20-8-3-2-4-9-20/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyXRNSYBJMDSHXLW-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.76
Rot. Bonds7

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

2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid (PubChem CID 71624966) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
PubChem CID71624966
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccncc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21N3O4S/c1-17-21(15-23(28)29)24(18-11-13-25-14-12-18)26-27(17)16-19-7-5-6-10-22(19)32(30,31)20-8-3-2-4-9-20/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyXRNSYBJMDSHXLW-UHFFFAOYSA-N
XLogP3.76
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid (CID 71624966) is 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccncc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid?
The InChIKey is XRNSYBJMDSHXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-17-21(15-23(28)29)24(18-11-13-25-14-12-18)26-27(17)16-19-7-5-6-10-22(19)32(30,31)20-8-3-2-4-9-20/h2-14H,15-16H2,1H3,(H,28,29).
What are the key properties of 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid?
2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid has a molecular weight of 447.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 71624966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).