2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide

C12H12BrN5O5S — CID 4040985

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H12BrN5O5S/c1-7-11(13)12(18(20)21)16-17(7)6-10(19)15-8-2-4-9(5-3-8)24(14,22)23/h2-5H,6H2,1H3,(H,15,19)(H2,14,22,23)
InChIKeyGZSSZDPWLHPTIS-UHFFFAOYSA-N
MW418.23 g/mol
LogP1.15
Rot. Bonds5

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide (PubChem CID 4040985) has the molecular formula C12H12BrN5O5S and a molecular weight of 418.23 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide
PubChem CID4040985
Molecular FormulaC12H12BrN5O5S
Molecular Weight418.23 g/mol
Exact Mass416.97
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H12BrN5O5S/c1-7-11(13)12(18(20)21)16-17(7)6-10(19)15-8-2-4-9(5-3-8)24(14,22)23/h2-5H,6H2,1H3,(H,15,19)(H2,14,22,23)
InChIKeyGZSSZDPWLHPTIS-UHFFFAOYSA-N
XLogP1.15
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide (CID 4040985) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is GZSSZDPWLHPTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O5S/c1-7-11(13)12(18(20)21)16-17(7)6-10(19)15-8-2-4-9(5-3-8)24(14,22)23/h2-5H,6H2,1H3,(H,15,19)(H2,14,22,23).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 418.23 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 4040985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).