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

C23H16FN3O6S — CID 3292509

IUPAC[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16FN3O6S/c1-15-21(34(31,32)20-13-11-19(12-14-20)27(29)30)22(26(25-15)18-5-3-2-4-6-18)33-23(28)16-7-9-17(24)10-8-16/h2-14H,1H3
InChIKeyUHBGUANHJFPJFB-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.28
Rot. Bonds6

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

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate (PubChem CID 3292509) 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] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
PubChem CID3292509
Molecular FormulaC23H16FN3O6S
Molecular Weight481.46 g/mol
Exact Mass481.07
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16FN3O6S/c1-15-21(34(31,32)20-13-11-19(12-14-20)27(29)30)22(26(25-15)18-5-3-2-4-6-18)33-23(28)16-7-9-17(24)10-8-16/h2-14H,1H3
InChIKeyUHBGUANHJFPJFB-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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Related Compounds

[4-(Benzenesulfonyl)-5-methyl-2-phenylpyrazol-3-yl] 2-chlorobenzoate
CID 4599047
[4-(Benzenesulfonyl)-5-methyl-2-phenylpyrazol-3-yl] 4-chlorobenzoate
CID 4599049
1-Tert-butyl-3-methyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 3-fluorobenzoate
CID 1522450
3-Methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 2-methoxybenzoate
CID 2153705
3-methyl-4-[(4-nitrophenyl)sulfonyl]-1-phenyl-1H-pyrazol-5-yl 2-thiophenecarboxylate
CID 2218852
2-Ethoxybenzoic acid [5-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-3-pyrazolyl] ester
CID 2218860
3-methyl-1-phenyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl 4-bromobenzoate
CID 4599314
4-(Benzenesulfonyl)-3-methyl-1-phenyl-1H-pyrazol-5-YL benzoate
CID 5098861
3-methyl-1-phenyl-4-(phenylsulfonyl)-1H-pyrazol-5-yl 4-methylbenzoate
CID 5098864
1-(tert-butyl)-3-methyl-4-(phenylthio)-1H-pyrazol-5-yl 2,6-difluorobenzoate
CID 1293243
3-methyl-4-((perfluorophenyl)thio)-1-phenyl-1H-pyrazol-5-yl 2-phenylacetate
CID 2150734
3-methyl-1-phenyl-4-(p-tolylthio)-1H-pyrazol-5-yl 2,6-difluorobenzoate
CID 2153754

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate (CID 3292509) is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate?
The InChIKey is UHBGUANHJFPJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O6S/c1-15-21(34(31,32)20-13-11-19(12-14-20)27(29)30)22(26(25-15)18-5-3-2-4-6-18)33-23(28)16-7-9-17(24)10-8-16/h2-14H,1H3.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate?
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 4-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] 4-fluorobenzoate is sourced from PubChem (CID 3292509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).