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

C19H18N2O4S — CID 3239162

IUPAC[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H18N2O4S/c1-13-9-11-17(12-10-13)26(23,24)18-14(2)20-21(19(18)25-15(3)22)16-7-5-4-6-8-16/h4-12H,1-3H3
InChIKeyKACUOFDRYDABPR-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.25
Rot. Bonds4

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

[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate (PubChem CID 3239162) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate
PubChem CID3239162
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H18N2O4S/c1-13-9-11-17(12-10-13)26(23,24)18-14(2)20-21(19(18)25-15(3)22)16-7-5-4-6-8-16/h4-12H,1-3H3
InChIKeyKACUOFDRYDABPR-UHFFFAOYSA-N
XLogP3.25
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate (CID 3239162) is [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate is CC(=O)Oc1c(S(=O)(=O)c2ccc(C)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate?
The InChIKey is KACUOFDRYDABPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-13-9-11-17(12-10-13)26(23,24)18-14(2)20-21(19(18)25-15(3)22)16-7-5-4-6-8-16/h4-12H,1-3H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate?
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate has a molecular weight of 370.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 3239162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).