5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole

C14H17N3O2S — CID 141430313

IUPAC5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole
SMILESCc1ccc(-c2cc(N3CC(S(C)(=O)=O)C3)n[nH]2)cc1
InChIInChI=1S/C14H17N3O2S/c1-10-3-5-11(6-4-10)13-7-14(16-15-13)17-8-12(9-17)20(2,18)19/h3-7,12H,8-9H2,1-2H3,(H,15,16)
InChIKeyLLMGCHOZWPIIPC-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.62
Rot. Bonds3

About 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole

5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole (PubChem CID 141430313) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole
PubChem CID141430313
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole
SMILESCc1ccc(-c2cc(N3CC(S(C)(=O)=O)C3)n[nH]2)cc1
InChIInChI=1S/C14H17N3O2S/c1-10-3-5-11(6-4-10)13-7-14(16-15-13)17-8-12(9-17)20(2,18)19/h3-7,12H,8-9H2,1-2H3,(H,15,16)
InChIKeyLLMGCHOZWPIIPC-UHFFFAOYSA-N
XLogP1.62
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole?
The IUPAC name of 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole (CID 141430313) is 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole.
What is the SMILES notation for 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole?
The canonical SMILES for 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole is Cc1ccc(-c2cc(N3CC(S(C)(=O)=O)C3)n[nH]2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole?
The InChIKey is LLMGCHOZWPIIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-3-5-11(6-4-10)13-7-14(16-15-13)17-8-12(9-17)20(2,18)19/h3-7,12H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole?
5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole has a molecular weight of 291.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(3-methylsulfonylazetidin-1-yl)-1H-pyrazole is sourced from PubChem (CID 141430313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).