2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one

C12H14N2O4S — CID 1481824

IUPAC2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one
SMILESCc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O4S/c1-9-11(7-8-15)12(16)13-14(9)19(17,18)10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3,(H,13,16)
InChIKeyBLNDDNIXPPPDKG-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.26
Rot. Bonds4

About 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one

2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one (PubChem CID 1481824) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one
PubChem CID1481824
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one
SMILESCc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O4S/c1-9-11(7-8-15)12(16)13-14(9)19(17,18)10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3,(H,13,16)
InChIKeyBLNDDNIXPPPDKG-UHFFFAOYSA-N
XLogP0.26
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one (CID 1481824) is 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one is Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one?
The InChIKey is BLNDDNIXPPPDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9-11(7-8-15)12(16)13-14(9)19(17,18)10-5-3-2-4-6-10/h2-6,15H,7-8H2,1H3,(H,13,16).
What are the key properties of 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one?
2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one has a molecular weight of 282.32 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 1481824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).