[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate

C23H15F2N3O6S — CID 1242713

IUPAC[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2c(F)cccc2F)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15F2N3O6S/c1-14-21(35(32,33)17-12-10-16(11-13-17)28(30)31)22(27(26-14)15-6-3-2-4-7-15)34-23(29)20-18(24)8-5-9-19(20)25/h2-13H,1H3
InChIKeyGCDVHPKSVHKREM-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.42
Rot. Bonds6

About [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate (PubChem CID 1242713) has the molecular formula C23H15F2N3O6S and a molecular weight of 499.45 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate
PubChem CID1242713
Molecular FormulaC23H15F2N3O6S
Molecular Weight499.45 g/mol
Exact Mass499.06
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2c(F)cccc2F)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15F2N3O6S/c1-14-21(35(32,33)17-12-10-16(11-13-17)28(30)31)22(27(26-14)15-6-3-2-4-7-15)34-23(29)20-18(24)8-5-9-19(20)25/h2-13H,1H3
InChIKeyGCDVHPKSVHKREM-UHFFFAOYSA-N
XLogP4.42
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.42
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-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
1-tert-butyl-3-methyl-4-(4-methylbenzenesulfonyl)-1H-pyrazol-5-yl 3-nitrobenzoate
CID 3286720

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate (CID 1242713) is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2c(F)cccc2F)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate?
The InChIKey is GCDVHPKSVHKREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O6S/c1-14-21(35(32,33)17-12-10-16(11-13-17)28(30)31)22(27(26-14)15-6-3-2-4-7-15)34-23(29)20-18(24)8-5-9-19(20)25/h2-13H,1H3.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate?
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 2,6-difluorobenzoate has a molecular weight of 499.45 g/mol, XLogP of 4.42, 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] 2,6-difluorobenzoate is sourced from PubChem (CID 1242713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).