(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate

C15H18N2O4S — CID 59821789

IUPAC(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate
SMILESCc1cc(OC(=O)c2ccc(S(C)(=O)=O)c(C)c2C)n(C)n1
InChIInChI=1S/C15H18N2O4S/c1-9-8-14(17(4)16-9)21-15(18)12-6-7-13(22(5,19)20)11(3)10(12)2/h6-8H,1-5H3
InChIKeyOTIPUBVFMSIWPM-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.97
Rot. Bonds3

About (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate

(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate (PubChem CID 59821789) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate
PubChem CID59821789
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate
SMILESCc1cc(OC(=O)c2ccc(S(C)(=O)=O)c(C)c2C)n(C)n1
InChIInChI=1S/C15H18N2O4S/c1-9-8-14(17(4)16-9)21-15(18)12-6-7-13(22(5,19)20)11(3)10(12)2/h6-8H,1-5H3
InChIKeyOTIPUBVFMSIWPM-UHFFFAOYSA-N
XLogP1.97
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate?
The IUPAC name of (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate (CID 59821789) is (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate is Cc1cc(OC(=O)c2ccc(S(C)(=O)=O)c(C)c2C)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate?
The InChIKey is OTIPUBVFMSIWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-9-8-14(17(4)16-9)21-15(18)12-6-7-13(22(5,19)20)11(3)10(12)2/h6-8H,1-5H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate?
(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate has a molecular weight of 322.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate is sourced from PubChem (CID 59821789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).