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

C23H18N2O4S — CID 5098861

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H18N2O4S/c1-17-21(30(27,28)20-15-9-4-10-16-20)22(25(24-17)19-13-7-3-8-14-19)29-23(26)18-11-5-2-6-12-18/h2-16H,1H3
InChIKeyUJLYJVZMKDOYPP-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.23
Rot. Bonds5

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

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate (PubChem CID 5098861) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
PubChem CID5098861
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H18N2O4S/c1-17-21(30(27,28)20-15-9-4-10-16-20)22(25(24-17)19-13-7-3-8-14-19)29-23(26)18-11-5-2-6-12-18/h2-16H,1H3
InChIKeyUJLYJVZMKDOYPP-UHFFFAOYSA-N
XLogP4.23
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
CID 3388814
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 3,5-dimethylbenzoate
CID 5216659
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
CID 4148572
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 5098717
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4285839
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-methoxybenzoate
CID 4186643
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 4181816
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate
CID 5223275
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate
CID 3538110

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate (CID 5098861) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate?
The InChIKey is UJLYJVZMKDOYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-17-21(30(27,28)20-15-9-4-10-16-20)22(25(24-17)19-13-7-3-8-14-19)29-23(26)18-11-5-2-6-12-18/h2-16H,1H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate has a molecular weight of 418.47 g/mol, XLogP of 4.23, 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] benzoate is sourced from PubChem (CID 5098861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).