5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide

C21H23ClN4O3S — CID 55587112

IUPAC5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C21H23ClN4O3S/c1-14-4-6-17(7-5-14)13-26-20(22)19(15(2)25-26)21(27)24-12-16-8-10-18(11-9-16)30(28,29)23-3/h4-11,23H,12-13H2,1-3H3,(H,24,27)
InChIKeySOOHTMFASBTYBO-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.04
Rot. Bonds7

About 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 55587112) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID55587112
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C21H23ClN4O3S/c1-14-4-6-17(7-5-14)13-26-20(22)19(15(2)25-26)21(27)24-12-16-8-10-18(11-9-16)30(28,29)23-3/h4-11,23H,12-13H2,1-3H3,(H,24,27)
InChIKeySOOHTMFASBTYBO-UHFFFAOYSA-N
XLogP3.04
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
5-chloro-3-methyl-N-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26313221
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 26445004
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 27760968
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34558813
5-chloro-3-methyl-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 60535824
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 111429075
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9208102
1-benzyl-5-chloro-3-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55714392
methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 46514721

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide (CID 55587112) is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1.
What is the InChIKey of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is SOOHTMFASBTYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-14-4-6-17(7-5-14)13-26-20(22)19(15(2)25-26)21(27)24-12-16-8-10-18(11-9-16)30(28,29)23-3/h4-11,23H,12-13H2,1-3H3,(H,24,27).
What are the key properties of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide?
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55587112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).