4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C16H21BrN4O3S — CID 56560077

IUPAC4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c1Br
InChIInChI=1S/C16H21BrN4O3S/c1-10(2)14-13(17)15(20-19-14)16(22)18-9-11-7-5-6-8-12(11)25(23,24)21(3)4/h5-8,10H,9H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyPMCAURJFWUTFKB-UHFFFAOYSA-N
MW429.34 g/mol
LogP2.48
Rot. Bonds6

About 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56560077) has the molecular formula C16H21BrN4O3S and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56560077
Molecular FormulaC16H21BrN4O3S
Molecular Weight429.34 g/mol
Exact Mass428.05
IUPAC Name4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c1Br
InChIInChI=1S/C16H21BrN4O3S/c1-10(2)14-13(17)15(20-19-14)16(22)18-9-11-7-5-6-8-12(11)25(23,24)21(3)4/h5-8,10H,9H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyPMCAURJFWUTFKB-UHFFFAOYSA-N
XLogP2.48
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[[2-(2-methylpropoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56566997
4-bromo-N-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564949
3-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-methylindole-2-carboxamide
CID 46493490
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 51319254
2-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]benzamide
CID 41266673
4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567227
5-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-fluorobenzamide
CID 30459248
4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560954
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564229
4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560231
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 41267217
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 51319097

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56560077) is 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c1Br.
What is the InChIKey of 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is PMCAURJFWUTFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3S/c1-10(2)14-13(17)15(20-19-14)16(22)18-9-11-7-5-6-8-12(11)25(23,24)21(3)4/h5-8,10H,9H2,1-4H3,(H,18,22)(H,19,20).
What are the key properties of 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 429.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56560077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).