1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride

C10H6BrClFN3O4S — CID 115371433

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1nn(Cc2ccc(F)c(Br)c2)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H6BrClFN3O4S/c11-7-3-6(1-2-8(7)13)4-15-5-9(21(12,19)20)10(14-15)16(17)18/h1-3,5H,4H2
InChIKeyXENDNAQSQKSXRD-UHFFFAOYSA-N
MW398.60 g/mol
LogP2.67
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride

1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 115371433) has the molecular formula C10H6BrClFN3O4S and a molecular weight of 398.60 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
PubChem CID115371433
Molecular FormulaC10H6BrClFN3O4S
Molecular Weight398.60 g/mol
Exact Mass396.89
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1nn(Cc2ccc(F)c(Br)c2)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H6BrClFN3O4S/c11-7-3-6(1-2-8(7)13)4-15-5-9(21(12,19)20)10(14-15)16(17)18/h1-3,5H,4H2
InChIKeyXENDNAQSQKSXRD-UHFFFAOYSA-N
XLogP2.67
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 52.67
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-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371415
1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371528
4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
CID 82930503
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
1-[(3,5-difluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 105411660
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
CID 107885716
1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371516
1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82929733
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride
CID 115371411
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride (CID 115371433) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride is O=[N+]([O-])c1nn(Cc2ccc(F)c(Br)c2)cc1S(=O)(=O)Cl.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is XENDNAQSQKSXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClFN3O4S/c11-7-3-6(1-2-8(7)13)4-15-5-9(21(12,19)20)10(14-15)16(17)18/h1-3,5H,4H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride?
1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 398.60 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 115371433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).