3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole

C14H18N2O2S — CID 70753911

IUPAC3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O2S/c1-10-14(11(2)16-15-10)9-6-12-4-7-13(8-5-12)19(3,17)18/h4-5,7-8H,6,9H2,1-3H3,(H,15,16)
InChIKeyVOMRANSRFKZROI-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.22
Rot. Bonds4

About 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole

3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole (PubChem CID 70753911) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole
PubChem CID70753911
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O2S/c1-10-14(11(2)16-15-10)9-6-12-4-7-13(8-5-12)19(3,17)18/h4-5,7-8H,6,9H2,1-3H3,(H,15,16)
InChIKeyVOMRANSRFKZROI-UHFFFAOYSA-N
XLogP2.22
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole (CID 70753911) is 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole is Cc1n[nH]c(C)c1CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole?
The InChIKey is VOMRANSRFKZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10-14(11(2)16-15-10)9-6-12-4-7-13(8-5-12)19(3,17)18/h4-5,7-8H,6,9H2,1-3H3,(H,15,16).
What are the key properties of 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole?
3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole has a molecular weight of 278.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole is sourced from PubChem (CID 70753911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).