(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate

C21H23N3O4S — CID 4963611

IUPAC(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-20(16(2)24(22-15)18-8-6-5-7-9-18)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(3)4/h5-13H,14H2,1-4H3
InChIKeyDYVAJBHLGBCESN-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.10
Rot. Bonds6

About (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 4963611) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate
PubChem CID4963611
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-20(16(2)24(22-15)18-8-6-5-7-9-18)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(3)4/h5-13H,14H2,1-4H3
InChIKeyDYVAJBHLGBCESN-UHFFFAOYSA-N
XLogP3.10
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate (CID 4963611) is (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate is Cc1nn(-c2ccccc2)c(C)c1COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is DYVAJBHLGBCESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-20(16(2)24(22-15)18-8-6-5-7-9-18)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(3)4/h5-13H,14H2,1-4H3.
What are the key properties of (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate?
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 413.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 4963611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).