N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide

C10H10FN5O4S — CID 82844889

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
SMILESNc1[nH]ncc1CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H10FN5O4S/c11-8-3-7(1-2-9(8)16(17)18)21(19,20)14-5-6-4-13-15-10(6)12/h1-4,14H,5H2,(H3,12,13,15)
InChIKeyXIUZSVPUJZNEFR-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.52
Rot. Bonds5

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82844889) has the molecular formula C10H10FN5O4S and a molecular weight of 315.29 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82844889
Molecular FormulaC10H10FN5O4S
Molecular Weight315.29 g/mol
Exact Mass315.04
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
SMILESNc1[nH]ncc1CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H10FN5O4S/c11-8-3-7(1-2-9(8)16(17)18)21(19,20)14-5-6-4-13-15-10(6)12/h1-4,14H,5H2,(H3,12,13,15)
InChIKeyXIUZSVPUJZNEFR-UHFFFAOYSA-N
XLogP0.52
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.52
H-Bond Donors ≤ 53
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

N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 79530004
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-bromo-3-methylbenzenesulfonamide
CID 79531351
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
N-[(5-amino-1H-pyrazol-4-yl)methyl]-1-(2-nitrophenyl)methanesulfonamide
CID 79529527
3-fluoro-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82855179
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
4-bromo-3-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 107650037
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
3-fluoro-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 54896485
3-fluoro-N-[(1-methylimidazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847129
4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
CID 79530445
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 113465012

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide (CID 82844889) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide is Nc1[nH]ncc1CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is XIUZSVPUJZNEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O4S/c11-8-3-7(1-2-9(8)16(17)18)21(19,20)14-5-6-4-13-15-10(6)12/h1-4,14H,5H2,(H3,12,13,15).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 315.29 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82844889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).