1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide

C10H8BrFN4O4S — CID 115371516

IUPAC1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cn(Cc2cccc(F)c2Br)nc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrFN4O4S/c11-9-6(2-1-3-7(9)12)4-15-5-8(21(13,19)20)10(14-15)16(17)18/h1-3,5H,4H2,(H2,13,19,20)
InChIKeyDHIQPKGZQGJDEP-UHFFFAOYSA-N
MW379.17 g/mol
LogP1.39
Rot. Bonds4

About 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide

1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide (PubChem CID 115371516) has the molecular formula C10H8BrFN4O4S and a molecular weight of 379.17 g/mol. Its IUPAC name is 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
PubChem CID115371516
Molecular FormulaC10H8BrFN4O4S
Molecular Weight379.17 g/mol
Exact Mass377.94
IUPAC Name1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cn(Cc2cccc(F)c2Br)nc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrFN4O4S/c11-9-6(2-1-3-7(9)12)4-15-5-8(21(13,19)20)10(14-15)16(17)18/h1-3,5H,4H2,(H2,13,19,20)
InChIKeyDHIQPKGZQGJDEP-UHFFFAOYSA-N
XLogP1.39
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 51.39
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-chloro-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 102864681
1-[(3-bromophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371528
1-[(3,5-difluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 105411660
1-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371415
1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371433
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole
CID 171134022
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 115371455
1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid
CID 122171724
3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
CID 115371552
1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
CID 115371508
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62470161

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide?
The IUPAC name of 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide (CID 115371516) is 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide?
The canonical SMILES for 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide is NS(=O)(=O)c1cn(Cc2cccc(F)c2Br)nc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide?
The InChIKey is DHIQPKGZQGJDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4O4S/c11-9-6(2-1-3-7(9)12)4-15-5-8(21(13,19)20)10(14-15)16(17)18/h1-3,5H,4H2,(H2,13,19,20).
What are the key properties of 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide?
1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide has a molecular weight of 379.17 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide is sourced from PubChem (CID 115371516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).