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

C25H21ClN2O4S — CID 3751368

IUPAC[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-17-11-13-21(14-12-17)33(30,31)24-22(16-32-25(29)19-9-6-10-20(26)15-19)23(27-28(24)2)18-7-4-3-5-8-18/h3-15H,16H2,1-2H3
InChIKeyHTFBFQSNFRLVQC-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.24
Rot. Bonds6

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

[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate (PubChem CID 3751368) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate
PubChem CID3751368
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate
SMILESCc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C25H21ClN2O4S/c1-17-11-13-21(14-12-17)33(30,31)24-22(16-32-25(29)19-9-6-10-20(26)15-19)23(27-28(24)2)18-7-4-3-5-8-18/h3-15H,16H2,1-2H3
InChIKeyHTFBFQSNFRLVQC-UHFFFAOYSA-N
XLogP5.24
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-methyl-3-phenyl-5-(phenylsulfonyl)-1H-pyrazol-4-yl]methyl 3-chlorobenzenecarboxylate
CID 1479292
{1-methyl-5-[(4-methylphenyl)sulfonyl]-3-phenyl-1H-pyrazol-4-yl}methyl 2-chlorobenzenecarboxylate
CID 3768163
{1-methyl-5-[(4-methylphenyl)sulfonyl]-3-phenyl-1H-pyrazol-4-yl}methyl 4-chlorobenzenecarboxylate
CID 3782056
{1-methyl-5-[(4-methylphenyl)sulfonyl]-3-phenyl-1H-pyrazol-4-yl}methyl 3-methylbenzenecarboxylate
CID 3814649
[5-(4-Chlorophenyl)sulfonyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3,5-bis(trifluoromethyl)benzoate
CID 3680781
(1-methyl-3-phenyl-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazol-4-yl)methyl 4-fluorobenzenecarboxylate
CID 4317418
2-(4-Methylphenyl)sulfonylethyl 4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoate
CID 68656318
[5-[(4-bromophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl 4-chlorobenzenecarboxylate
CID 1475935
[5-(4-Chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate
CID 1478789
[1-methyl-3-phenyl-5-(phenylsulfonyl)-1H-pyrazol-4-yl]methyl 4-fluorobenzenecarboxylate
CID 1479289
{5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}methyl 3,5-bis(trifluoromethyl)benzenecarboxylate
CID 3274267
{5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}methyl 3-(trifluoromethyl)benzenecarboxylate
CID 3631784

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate?
The IUPAC name of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate (CID 3751368) is [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate is Cc1ccc(S(=O)(=O)c2c(COC(=O)c3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1.
What is the InChIKey of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate?
The InChIKey is HTFBFQSNFRLVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-17-11-13-21(14-12-17)33(30,31)24-22(16-32-25(29)19-9-6-10-20(26)15-19)23(27-28(24)2)18-7-4-3-5-8-18/h3-15H,16H2,1-2H3.
What are the key properties of [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate?
[1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate has a molecular weight of 480.97 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(4-methylphenyl)sulfonyl-3-phenylpyrazol-4-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 3751368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).