1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide

C10H9BrN4O4S — CID 115371528

IUPAC1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cn(Cc2cccc(Br)c2)nc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN4O4S/c11-8-3-1-2-7(4-8)5-14-6-9(20(12,18)19)10(13-14)15(16)17/h1-4,6H,5H2,(H2,12,18,19)
InChIKeyITADHZZFJMHTGW-UHFFFAOYSA-N
MW361.18 g/mol
LogP1.25
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide

1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide (PubChem CID 115371528) has the molecular formula C10H9BrN4O4S and a molecular weight of 361.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
PubChem CID115371528
Molecular FormulaC10H9BrN4O4S
Molecular Weight361.18 g/mol
Exact Mass359.95
IUPAC Name1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cn(Cc2cccc(Br)c2)nc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN4O4S/c11-8-3-1-2-7(4-8)5-14-6-9(20(12,18)19)10(13-14)15(16)17/h1-4,6H,5H2,(H2,12,18,19)
InChIKeyITADHZZFJMHTGW-UHFFFAOYSA-N
XLogP1.25
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 51.25
H-Bond Donors ≤ 51
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-bromophenyl)methyl]-4-methyl-3-nitropyrazole
CID 163337061
1-[(3,5-difluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 105411660
1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371516
1-[(3-chloro-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 102864681
1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371433
1-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371415
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 115371455
1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
CID 115371508
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
CID 115371552
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide (CID 115371528) is 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide is NS(=O)(=O)c1cn(Cc2cccc(Br)c2)nc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide?
The InChIKey is ITADHZZFJMHTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O4S/c11-8-3-1-2-7(4-8)5-14-6-9(20(12,18)19)10(13-14)15(16)17/h1-4,6H,5H2,(H2,12,18,19).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide?
1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide has a molecular weight of 361.18 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide is sourced from PubChem (CID 115371528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).