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

C24H20N2O4S — CID 5098864

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O4S/c1-17-13-15-19(16-14-17)24(27)30-23-22(31(28,29)21-11-7-4-8-12-21)18(2)25-26(23)20-9-5-3-6-10-20/h3-16H,1-2H3
InChIKeyZUYDVSOOZQUDPM-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.54
Rot. Bonds5

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

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate (PubChem CID 5098864) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate
PubChem CID5098864
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O4S/c1-17-13-15-19(16-14-17)24(27)30-23-22(31(28,29)21-11-7-4-8-12-21)18(2)25-26(23)20-9-5-3-6-10-20/h3-16H,1-2H3
InChIKeyZUYDVSOOZQUDPM-UHFFFAOYSA-N
XLogP4.54
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.54
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] 4-methylbenzoate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate (CID 5098864) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate?
The InChIKey is ZUYDVSOOZQUDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-17-13-15-19(16-14-17)24(27)30-23-22(31(28,29)21-11-7-4-8-12-21)18(2)25-26(23)20-9-5-3-6-10-20/h3-16H,1-2H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-methylbenzoate has a molecular weight of 432.50 g/mol, XLogP of 4.54, 5 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] 4-methylbenzoate is sourced from PubChem (CID 5098864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).