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

C16H21BrN4O3S — CID 56560231

IUPAC4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)c2n[nH]c(C(C)C)c2Br)cc1
InChIInChI=1S/C16H21BrN4O3S/c1-10(2)14-13(17)15(21-20-14)16(22)19-8-11-4-6-12(7-5-11)9-25(23,24)18-3/h4-7,10,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyDBRAEMJZJAQTRC-UHFFFAOYSA-N
MW429.34 g/mol
LogP2.27
Rot. Bonds7

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

4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56560231) has the molecular formula C16H21BrN4O3S and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56560231
Molecular FormulaC16H21BrN4O3S
Molecular Weight429.34 g/mol
Exact Mass428.05
IUPAC Name4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)c2n[nH]c(C(C)C)c2Br)cc1
InChIInChI=1S/C16H21BrN4O3S/c1-10(2)14-13(17)15(21-20-14)16(22)19-8-11-4-6-12(7-5-11)9-25(23,24)18-3/h4-7,10,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyDBRAEMJZJAQTRC-UHFFFAOYSA-N
XLogP2.27
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567227
4-bromo-5-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 56560135
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 35837981
4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567426
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 38123838
4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 38122539
4-bromo-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564776
4-bromo-5-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 86897012
4-bromo-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565345
4-bromo-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560077
5-bromo-2-fluoro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]benzamide
CID 34558079
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562693

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56560231) is 4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CNS(=O)(=O)Cc1ccc(CNC(=O)c2n[nH]c(C(C)C)c2Br)cc1.
What is the InChIKey of 4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is DBRAEMJZJAQTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3S/c1-10(2)14-13(17)15(21-20-14)16(22)19-8-11-4-6-12(7-5-11)9-25(23,24)18-3/h4-7,10,18H,8-9H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 429.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56560231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).