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

C26H32N4O6S2 — CID 139080134

IUPAC4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1.CC(C)Cc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C13H16N2O3S/c2*1-9(2)8-11-12(13(16)15-14-11)19(17,18)10-6-4-3-5-7-10/h2*3-7,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyMTNLBXOJANYXNM-UHFFFAOYSA-N
MW560.70 g/mol
LogP3.47
Rot. Bonds8

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

4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one (PubChem CID 139080134) has the molecular formula C26H32N4O6S2 and a molecular weight of 560.70 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 CID139080134
Molecular FormulaC26H32N4O6S2
Molecular Weight560.70 g/mol
Exact Mass560.18
IUPAC Name4-(benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)Cc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1.CC(C)Cc1[nH][nH]c(=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/2C13H16N2O3S/c2*1-9(2)8-11-12(13(16)15-14-11)19(17,18)10-6-4-3-5-7-10/h2*3-7,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyMTNLBXOJANYXNM-UHFFFAOYSA-N
XLogP3.47
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Benzenesulfonyl)-5-(2-methylpropyl)-1,2-dihydropyrazol-3-one
CID 90812411
5-Pentyl-4-phenylsulfonyl-1H-pyrazol-3-ol
CID 90914504
5-(2-Methylpropyl)-4-phenylsulfanyl-1,2-dihydropyrazol-3-one
CID 124035973
3-Isobutyl-4-phenylsulfanyl-1H-pyrazol-5-ol
CID 139080533
4-(Benzenesulfonyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 7559539

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 139080134) 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.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 MTNLBXOJANYXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16N2O3S/c2*1-9(2)8-11-12(13(16)15-14-11)19(17,18)10-6-4-3-5-7-10/h2*3-7,9H,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 560.70 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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 139080134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).