N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide

C20H21N5O4S — CID 13224118

IUPACN-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide
SMILESCc1cc(C)n(C(=O)Nc2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)n1
InChIInChI=1S/C20H21N5O4S/c1-14-12-15(2)25(23-14)20(27)22-17-8-10-18(11-9-17)30(28,29)24-19(26)21-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,27)(H2,21,24,26)
InChIKeyUPJPKISHXXSFKC-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.77
Rot. Bonds5

About N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide

N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide (PubChem CID 13224118) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide
PubChem CID13224118
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide
SMILESCc1cc(C)n(C(=O)Nc2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)n1
InChIInChI=1S/C20H21N5O4S/c1-14-12-15(2)25(23-14)20(27)22-17-8-10-18(11-9-17)30(28,29)24-19(26)21-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,27)(H2,21,24,26)
InChIKeyUPJPKISHXXSFKC-UHFFFAOYSA-N
XLogP2.77
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide?
The IUPAC name of N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide (CID 13224118) is N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide.
What is the SMILES notation for N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide?
The canonical SMILES for N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide is Cc1cc(C)n(C(=O)Nc2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)n1.
What is the InChIKey of N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide?
The InChIKey is UPJPKISHXXSFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-14-12-15(2)25(23-14)20(27)22-17-8-10-18(11-9-17)30(28,29)24-19(26)21-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,27)(H2,21,24,26).
What are the key properties of N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide?
N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylcarbamoylsulfamoyl)phenyl]-3,5-dimethylpyrazole-1-carboxamide is sourced from PubChem (CID 13224118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).