4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one

C13H16N2O3S — CID 90812411

IUPAC4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c1-9(2)8-11-12(13(16)15-14-11)19(17,18)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyCJHKLJJDFWJIQX-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.73
Rot. Bonds4

About 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one

4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one (PubChem CID 90812411) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
PubChem CID90812411
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16N2O3S/c1-9(2)8-11-12(13(16)15-14-11)19(17,18)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyCJHKLJJDFWJIQX-UHFFFAOYSA-N
XLogP1.73
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one (CID 90812411) is 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one is CC(C)Cc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one?
The InChIKey is CJHKLJJDFWJIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9(2)8-11-12(13(16)15-14-11)19(17,18)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one?
4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one has a molecular weight of 280.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 90812411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).