2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole

C20H19ClN2O2S — CID 54328408

IUPAC2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole
SMILESCS(=O)(=O)c1ccc(-c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-26(24,25)17-12-6-14(7-13-17)20-18-4-2-3-5-19(18)22-23(20)16-10-8-15(21)9-11-16/h6-13H,2-5H2,1H3
InChIKeySWOZBCSNRZMBLX-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.47
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole

2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole (PubChem CID 54328408) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole
PubChem CID54328408
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole
SMILESCS(=O)(=O)c1ccc(-c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)cc1
InChIInChI=1S/C20H19ClN2O2S/c1-26(24,25)17-12-6-14(7-13-17)20-18-4-2-3-5-19(18)22-23(20)16-10-8-15(21)9-11-16/h6-13H,2-5H2,1H3
InChIKeySWOZBCSNRZMBLX-UHFFFAOYSA-N
XLogP4.47
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole (CID 54328408) is 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole is CS(=O)(=O)c1ccc(-c2c3c(nn2-c2ccc(Cl)cc2)CCCC3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is SWOZBCSNRZMBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-26(24,25)17-12-6-14(7-13-17)20-18-4-2-3-5-19(18)22-23(20)16-10-8-15(21)9-11-16/h6-13H,2-5H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole?
2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 386.90 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 54328408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).