4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole

C13H16N2O3S — CID 71970746

IUPAC4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole
SMILESCOCCS(=O)(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H16N2O3S/c1-18-7-8-19(16,17)11-12-9-14-15(10-12)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyHABMNUXNTZCYBA-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.43
Rot. Bonds6

About 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole

4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole (PubChem CID 71970746) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole
PubChem CID71970746
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole
SMILESCOCCS(=O)(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H16N2O3S/c1-18-7-8-19(16,17)11-12-9-14-15(10-12)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3
InChIKeyHABMNUXNTZCYBA-UHFFFAOYSA-N
XLogP1.43
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole?
The IUPAC name of 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole (CID 71970746) is 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole.
What is the SMILES notation for 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole?
The canonical SMILES for 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole is COCCS(=O)(=O)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole?
The InChIKey is HABMNUXNTZCYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-7-8-19(16,17)11-12-9-14-15(10-12)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole?
4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole has a molecular weight of 280.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfonylmethyl)-1-phenylpyrazole is sourced from PubChem (CID 71970746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).