1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide

C24H30N4O3S — CID 2812921

IUPAC1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1
InChIInChI=1S/C24H30N4O3S/c1-17-12-13-19(32(30,31)27(5)6)14-20(17)25-23(29)21-15-22(24(2,3)4)26-28(21)16-18-10-8-7-9-11-18/h7-15H,16H2,1-6H3,(H,25,29)
InChIKeyYLGUYRMWTBHSPZ-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.04
Rot. Bonds6

About 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide

1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide (PubChem CID 2812921) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide
PubChem CID2812921
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1
InChIInChI=1S/C24H30N4O3S/c1-17-12-13-19(32(30,31)27(5)6)14-20(17)25-23(29)21-15-22(24(2,3)4)26-28(21)16-18-10-8-7-9-11-18/h7-15H,16H2,1-6H3,(H,25,29)
InChIKeyYLGUYRMWTBHSPZ-UHFFFAOYSA-N
XLogP4.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide (CID 2812921) is 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide?
The InChIKey is YLGUYRMWTBHSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-17-12-13-19(32(30,31)27(5)6)14-20(17)25-23(29)21-15-22(24(2,3)4)26-28(21)16-18-10-8-7-9-11-18/h7-15H,16H2,1-6H3,(H,25,29).
What are the key properties of 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 2812921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).