1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide

C21H23ClN4O3S — CID 55893248

IUPAC1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(Cc2ccccc2Cl)c1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H23ClN4O3S/c1-15(16-8-10-19(11-9-16)30(28,29)25(2)3)24-21(27)18-12-23-26(14-18)13-17-6-4-5-7-20(17)22/h4-12,14-15H,13H2,1-3H3,(H,24,27)
InChIKeyUIDORSSHBFBLAA-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.33
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide (PubChem CID 55893248) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide
PubChem CID55893248
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(Cc2ccccc2Cl)c1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H23ClN4O3S/c1-15(16-8-10-19(11-9-16)30(28,29)25(2)3)24-21(27)18-12-23-26(14-18)13-17-6-4-5-7-20(17)22/h4-12,14-15H,13H2,1-3H3,(H,24,27)
InChIKeyUIDORSSHBFBLAA-UHFFFAOYSA-N
XLogP3.33
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-[(1S)-1-pyridin-3-ylethyl]pyrazole-4-carboxamide
CID 51647994
1-[(2-chlorophenyl)methyl]-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]pyrazole-4-carboxamide
CID 27133783
1-[(2-chlorophenyl)methyl]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrazole-4-carboxamide
CID 18281965
1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 25440796
1-[(2-chlorophenyl)methyl]-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 38759533
N-(2-amino-2-oxo-1-phenylethyl)-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 51315406
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268
4-(dimethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 2914743
1-[(2-chlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]pyrazole-4-carboxamide
CID 24560085
2,3-dichloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]benzamide
CID 55894518
N-(1-aminopropan-2-yl)-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide;hydrochloride
CID 119584478
2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253710

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide (CID 55893248) is 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide is CC(NC(=O)c1cnn(Cc2ccccc2Cl)c1)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide?
The InChIKey is UIDORSSHBFBLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-15(16-8-10-19(11-9-16)30(28,29)25(2)3)24-21(27)18-12-23-26(14-18)13-17-6-4-5-7-20(17)22/h4-12,14-15H,13H2,1-3H3,(H,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55893248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).