1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one

C19H20N2O3S — CID 58324628

IUPAC1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one
SMILESO=c1[nH]n(Cc2ccccc2)c2ccc(CS(=O)(=O)CC3CC3)cc12
InChIInChI=1S/C19H20N2O3S/c22-19-17-10-16(13-25(23,24)12-15-6-7-15)8-9-18(17)21(20-19)11-14-4-2-1-3-5-14/h1-5,8-10,15H,6-7,11-13H2,(H,20,22)
InChIKeyMWGWITDWMOAYFC-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.70
Rot. Bonds6

About 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one

1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one (PubChem CID 58324628) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one.

Molecular Properties

Compound Name1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one
PubChem CID58324628
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one
SMILESO=c1[nH]n(Cc2ccccc2)c2ccc(CS(=O)(=O)CC3CC3)cc12
InChIInChI=1S/C19H20N2O3S/c22-19-17-10-16(13-25(23,24)12-15-6-7-15)8-9-18(17)21(20-19)11-14-4-2-1-3-5-14/h1-5,8-10,15H,6-7,11-13H2,(H,20,22)
InChIKeyMWGWITDWMOAYFC-UHFFFAOYSA-N
XLogP2.70
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one?
The IUPAC name of 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one (CID 58324628) is 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one.
What is the SMILES notation for 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one?
The canonical SMILES for 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one is O=c1[nH]n(Cc2ccccc2)c2ccc(CS(=O)(=O)CC3CC3)cc12.
What is the InChIKey of 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one?
The InChIKey is MWGWITDWMOAYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-19-17-10-16(13-25(23,24)12-15-6-7-15)8-9-18(17)21(20-19)11-14-4-2-1-3-5-14/h1-5,8-10,15H,6-7,11-13H2,(H,20,22).
What are the key properties of 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one?
1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one has a molecular weight of 356.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(cyclopropylmethylsulfonylmethyl)-2H-indazol-3-one is sourced from PubChem (CID 58324628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).