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

C24H19ClN2O4S — CID 1479292

IUPAC[5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate
SMILESCn1nc(-c2ccccc2)c(COC(=O)c2cccc(Cl)c2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19ClN2O4S/c1-27-23(32(29,30)20-13-6-3-7-14-20)21(22(26-27)17-9-4-2-5-10-17)16-31-24(28)18-11-8-12-19(25)15-18/h2-15H,16H2,1H3
InChIKeyWCBCCXUXOLPIDC-UHFFFAOYSA-N
MW466.95 g/mol
LogP4.93
Rot. Bonds6

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

[5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate (PubChem CID 1479292) has the molecular formula C24H19ClN2O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate
PubChem CID1479292
Molecular FormulaC24H19ClN2O4S
Molecular Weight466.95 g/mol
Exact Mass466.08
IUPAC Name[5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate
SMILESCn1nc(-c2ccccc2)c(COC(=O)c2cccc(Cl)c2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H19ClN2O4S/c1-27-23(32(29,30)20-13-6-3-7-14-20)21(22(26-27)17-9-4-2-5-10-17)16-31-24(28)18-11-8-12-19(25)15-18/h2-15H,16H2,1H3
InChIKeyWCBCCXUXOLPIDC-UHFFFAOYSA-N
XLogP4.93
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate?
The IUPAC name of [5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate (CID 1479292) is [5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate is Cn1nc(-c2ccccc2)c(COC(=O)c2cccc(Cl)c2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate?
The InChIKey is WCBCCXUXOLPIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O4S/c1-27-23(32(29,30)20-13-6-3-7-14-20)21(22(26-27)17-9-4-2-5-10-17)16-31-24(28)18-11-8-12-19(25)15-18/h2-15H,16H2,1H3.
What are the key properties of [5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate?
[5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate has a molecular weight of 466.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-1-methyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 1479292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).