[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate

C25H22ClN3O4S — CID 2093777

IUPAC[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-28(2)34(31,32)23-14-10-19(11-15-23)25(30)33-17-20-16-29(22-6-4-3-5-7-22)27-24(20)18-8-12-21(26)13-9-18/h3-16H,17H2,1-2H3
InChIKeyWIQPDCJMQDORPZ-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.80
Rot. Bonds7

About [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate

[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2093777) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2093777
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClN3O4S/c1-28(2)34(31,32)23-14-10-19(11-15-23)25(30)33-17-20-16-29(22-6-4-3-5-7-22)27-24(20)18-8-12-21(26)13-9-18/h3-16H,17H2,1-2H3
InChIKeyWIQPDCJMQDORPZ-UHFFFAOYSA-N
XLogP4.80
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2093367
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
4-[(1,3-diphenylpyrazol-4-yl)methyl-methylsulfamoyl]benzamide
CID 46644099
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2-phenylsulfanylacetate
CID 4846573
(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
CID 7697736
(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55392353
CID 67048003
CID 67048003
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methoxy-N-methylbenzamide
CID 18292471
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
(2-methylphenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 7844428
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2502427
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate
CID 2505023

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate (CID 2093777) is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is WIQPDCJMQDORPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-28(2)34(31,32)23-14-10-19(11-15-23)25(30)33-17-20-16-29(22-6-4-3-5-7-22)27-24(20)18-8-12-21(26)13-9-18/h3-16H,17H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate?
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 495.99 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2093777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).