1-methylsulfonyl-2-propan-2-ylindazol-3-one

C11H14N2O3S — CID 53299884

IUPAC1-methylsulfonyl-2-propan-2-ylindazol-3-one
SMILESCC(C)n1c(=O)c2ccccc2n1S(C)(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-8(2)12-11(14)9-6-4-5-7-10(9)13(12)17(3,15)16/h4-8H,1-3H3
InChIKeyLWRAPVNECNIJLB-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.19
Rot. Bonds2

About 1-methylsulfonyl-2-propan-2-ylindazol-3-one

1-methylsulfonyl-2-propan-2-ylindazol-3-one (PubChem CID 53299884) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-methylsulfonyl-2-propan-2-ylindazol-3-one.

Molecular Properties

Compound Name1-methylsulfonyl-2-propan-2-ylindazol-3-one
PubChem CID53299884
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name1-methylsulfonyl-2-propan-2-ylindazol-3-one
SMILESCC(C)n1c(=O)c2ccccc2n1S(C)(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-8(2)12-11(14)9-6-4-5-7-10(9)13(12)17(3,15)16/h4-8H,1-3H3
InChIKeyLWRAPVNECNIJLB-UHFFFAOYSA-N
XLogP1.19
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-2-propan-2-ylindazol-3-one?
The IUPAC name of 1-methylsulfonyl-2-propan-2-ylindazol-3-one (CID 53299884) is 1-methylsulfonyl-2-propan-2-ylindazol-3-one.
What is the SMILES notation for 1-methylsulfonyl-2-propan-2-ylindazol-3-one?
The canonical SMILES for 1-methylsulfonyl-2-propan-2-ylindazol-3-one is CC(C)n1c(=O)c2ccccc2n1S(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-2-propan-2-ylindazol-3-one?
The InChIKey is LWRAPVNECNIJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8(2)12-11(14)9-6-4-5-7-10(9)13(12)17(3,15)16/h4-8H,1-3H3.
What are the key properties of 1-methylsulfonyl-2-propan-2-ylindazol-3-one?
1-methylsulfonyl-2-propan-2-ylindazol-3-one has a molecular weight of 254.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-propan-2-ylindazol-3-one is sourced from PubChem (CID 53299884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).