3-pentylsulfonyl-2H-indazole

C12H16N2O2S — CID 68869083

IUPAC3-pentylsulfonyl-2H-indazole
SMILESCCCCCS(=O)(=O)c1[nH]nc2ccccc12
InChIInChI=1S/C12H16N2O2S/c1-2-3-6-9-17(15,16)12-10-7-4-5-8-11(10)13-14-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14)
InChIKeyCZRMUPQMACZMOH-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.53
Rot. Bonds5

About 3-pentylsulfonyl-2H-indazole

3-pentylsulfonyl-2H-indazole (PubChem CID 68869083) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-pentylsulfonyl-2H-indazole.

Molecular Properties

Compound Name3-pentylsulfonyl-2H-indazole
PubChem CID68869083
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-pentylsulfonyl-2H-indazole
SMILESCCCCCS(=O)(=O)c1[nH]nc2ccccc12
InChIInChI=1S/C12H16N2O2S/c1-2-3-6-9-17(15,16)12-10-7-4-5-8-11(10)13-14-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14)
InChIKeyCZRMUPQMACZMOH-UHFFFAOYSA-N
XLogP2.53
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfonyl-2H-indazole?
The IUPAC name of 3-pentylsulfonyl-2H-indazole (CID 68869083) is 3-pentylsulfonyl-2H-indazole.
What is the SMILES notation for 3-pentylsulfonyl-2H-indazole?
The canonical SMILES for 3-pentylsulfonyl-2H-indazole is CCCCCS(=O)(=O)c1[nH]nc2ccccc12.
What is the InChIKey of 3-pentylsulfonyl-2H-indazole?
The InChIKey is CZRMUPQMACZMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-3-6-9-17(15,16)12-10-7-4-5-8-11(10)13-14-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14).
What are the key properties of 3-pentylsulfonyl-2H-indazole?
3-pentylsulfonyl-2H-indazole has a molecular weight of 252.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfonyl-2H-indazole is sourced from PubChem (CID 68869083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).