2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate

C16H20N2O4S — CID 4517592

IUPAC2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C)nn(S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C16H20N2O4S/c1-11-5-7-15(8-6-11)23(20,21)18-13(3)16(12(2)17-18)9-10-22-14(4)19/h5-8H,9-10H2,1-4H3
InChIKeyOPNPIYVRTOANHU-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.15
Rot. Bonds5

About 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate

2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate (PubChem CID 4517592) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate
PubChem CID4517592
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate
SMILESCC(=O)OCCc1c(C)nn(S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C16H20N2O4S/c1-11-5-7-15(8-6-11)23(20,21)18-13(3)16(12(2)17-18)9-10-22-14(4)19/h5-8H,9-10H2,1-4H3
InChIKeyOPNPIYVRTOANHU-UHFFFAOYSA-N
XLogP2.15
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate?
The IUPAC name of 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate (CID 4517592) is 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate?
The canonical SMILES for 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate is CC(=O)OCCc1c(C)nn(S(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate?
The InChIKey is OPNPIYVRTOANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-5-7-15(8-6-11)23(20,21)18-13(3)16(12(2)17-18)9-10-22-14(4)19/h5-8H,9-10H2,1-4H3.
What are the key properties of 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate?
2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate has a molecular weight of 336.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]ethyl acetate is sourced from PubChem (CID 4517592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).