[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate

C18H16N2O4S — CID 5098718

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-13-17(25(22,23)16-11-7-4-8-12-16)18(24-14(2)21)20(19-13)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyKISJFPODXRDKJU-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.94
Rot. Bonds4

About [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate (PubChem CID 5098718) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate
PubChem CID5098718
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-13-17(25(22,23)16-11-7-4-8-12-16)18(24-14(2)21)20(19-13)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyKISJFPODXRDKJU-UHFFFAOYSA-N
XLogP2.94
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate (CID 5098718) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate is CC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate?
The InChIKey is KISJFPODXRDKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-13-17(25(22,23)16-11-7-4-8-12-16)18(24-14(2)21)20(19-13)15-9-5-3-6-10-15/h3-12H,1-2H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate has a molecular weight of 356.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 5098718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).