[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate

C23H16FN3O6S — CID 4139497

IUPAC[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccc(F)c2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16FN3O6S/c1-15-21(34(31,32)20-12-10-19(11-13-20)27(29)30)22(26(25-15)18-8-3-2-4-9-18)33-23(28)16-6-5-7-17(24)14-16/h2-14H,1H3
InChIKeyFISBZKWOYIJLEZ-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.28
Rot. Bonds6

About [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate (PubChem CID 4139497) has the molecular formula C23H16FN3O6S and a molecular weight of 481.46 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate
PubChem CID4139497
Molecular FormulaC23H16FN3O6S
Molecular Weight481.46 g/mol
Exact Mass481.07
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2cccc(F)c2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16FN3O6S/c1-15-21(34(31,32)20-12-10-19(11-13-20)27(29)30)22(26(25-15)18-8-3-2-4-9-18)33-23(28)16-6-5-7-17(24)14-16/h2-14H,1H3
InChIKeyFISBZKWOYIJLEZ-UHFFFAOYSA-N
XLogP4.28
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate (CID 4139497) is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2cccc(F)c2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate?
The InChIKey is FISBZKWOYIJLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O6S/c1-15-21(34(31,32)20-12-10-19(11-13-20)27(29)30)22(26(25-15)18-8-3-2-4-9-18)33-23(28)16-6-5-7-17(24)14-16/h2-14H,1H3.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate?
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate has a molecular weight of 481.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3-fluorobenzoate is sourced from PubChem (CID 4139497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).