3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole

C20H22N2O3S — CID 155552075

IUPAC3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole
SMILESCOc1ccc(C2C3CCCC3=NN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-6-12-17(13-7-14)26(23,24)22-20(18-4-3-5-19(18)21-22)15-8-10-16(25-2)11-9-15/h6-13,18,20H,3-5H2,1-2H3
InChIKeyQGALVWOWVDVKHZ-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.91
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole

3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole (PubChem CID 155552075) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole
PubChem CID155552075
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole
SMILESCOc1ccc(C2C3CCCC3=NN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-6-12-17(13-7-14)26(23,24)22-20(18-4-3-5-19(18)21-22)15-8-10-16(25-2)11-9-15/h6-13,18,20H,3-5H2,1-2H3
InChIKeyQGALVWOWVDVKHZ-UHFFFAOYSA-N
XLogP3.91
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole (CID 155552075) is 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole is COc1ccc(C2C3CCCC3=NN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole?
The InChIKey is QGALVWOWVDVKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14-6-12-17(13-7-14)26(23,24)22-20(18-4-3-5-19(18)21-22)15-8-10-16(25-2)11-9-15/h6-13,18,20H,3-5H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole?
3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole has a molecular weight of 370.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole is sourced from PubChem (CID 155552075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).