4-bromo-1-(3-nitrophenyl)sulfonylpyrazole

C9H6BrN3O4S — CID 2170525

IUPAC4-bromo-1-(3-nitrophenyl)sulfonylpyrazole
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)n2cc(Br)cn2)c1
InChIInChI=1S/C9H6BrN3O4S/c10-7-5-11-12(6-7)18(16,17)9-3-1-2-8(4-9)13(14)15/h1-6H
InChIKeyPCGCKIKTSYMADE-UHFFFAOYSA-N
MW332.14 g/mol
LogP1.79
Rot. Bonds3

About 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole

4-bromo-1-(3-nitrophenyl)sulfonylpyrazole (PubChem CID 2170525) has the molecular formula C9H6BrN3O4S and a molecular weight of 332.14 g/mol. Its IUPAC name is 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(3-nitrophenyl)sulfonylpyrazole
PubChem CID2170525
Molecular FormulaC9H6BrN3O4S
Molecular Weight332.14 g/mol
Exact Mass330.93
IUPAC Name4-bromo-1-(3-nitrophenyl)sulfonylpyrazole
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)n2cc(Br)cn2)c1
InChIInChI=1S/C9H6BrN3O4S/c10-7-5-11-12(6-7)18(16,17)9-3-1-2-8(4-9)13(14)15/h1-6H
InChIKeyPCGCKIKTSYMADE-UHFFFAOYSA-N
XLogP1.79
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(3-nitrophenyl)sulfonylpyrazol-3-amine
CID 110868070
silver 3-nitrobenzenesulfonate
CID 139842266
1-bromo-3-nitrobenzene;zinc
CID 159421870
3-nitrobenzenesulfonic acid
CID 7387
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azane;3-nitrobenzenesulfonic acid
CID 158094440
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole?
The IUPAC name of 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole (CID 2170525) is 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole.
What is the SMILES notation for 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole?
The canonical SMILES for 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole is O=[N+]([O-])c1cccc(S(=O)(=O)n2cc(Br)cn2)c1.
What is the InChIKey of 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole?
The InChIKey is PCGCKIKTSYMADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O4S/c10-7-5-11-12(6-7)18(16,17)9-3-1-2-8(4-9)13(14)15/h1-6H.
What are the key properties of 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole?
4-bromo-1-(3-nitrophenyl)sulfonylpyrazole has a molecular weight of 332.14 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-nitrophenyl)sulfonylpyrazole is sourced from PubChem (CID 2170525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).