[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate

C18H16FN3O5S — CID 42727037

IUPAC[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
SMILESCC(C)c1cc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H16FN3O5S/c1-12(2)17-11-18(21(20-17)14-5-3-13(19)4-6-14)27-28(25,26)16-9-7-15(8-10-16)22(23)24/h3-12H,1-2H3
InChIKeyPBMRPWYVBKDQRK-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.81
Rot. Bonds6

About [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate

[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate (PubChem CID 42727037) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
PubChem CID42727037
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Name[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
SMILESCC(C)c1cc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H16FN3O5S/c1-12(2)17-11-18(21(20-17)14-5-3-13(19)4-6-14)27-28(25,26)16-9-7-15(8-10-16)22(23)24/h3-12H,1-2H3
InChIKeyPBMRPWYVBKDQRK-UHFFFAOYSA-N
XLogP3.81
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
CID 3658647
[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate
CID 42726829
[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate
CID 42726828
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 98441833
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
CID 42727104
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98405073
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-propylpyrazole-3-carboxamide
CID 98440601
N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-4-nitrobenzenesulfonamide
CID 78015242
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 52920575

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate (CID 42727037) is [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate is CC(C)c1cc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate?
The InChIKey is PBMRPWYVBKDQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-12(2)17-11-18(21(20-17)14-5-3-13(19)4-6-14)27-28(25,26)16-9-7-15(8-10-16)22(23)24/h3-12H,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate?
[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate has a molecular weight of 405.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 42727037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).