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

C23H17FN2O4S — CID 3388814

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17FN2O4S/c1-16-21(31(28,29)20-10-6-3-7-11-20)22(26(25-16)19-8-4-2-5-9-19)30-23(27)17-12-14-18(24)15-13-17/h2-15H,1H3
InChIKeyUJIDVZMQIBSYTJ-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.37
Rot. Bonds5

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

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate (PubChem CID 3388814) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
PubChem CID3388814
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17FN2O4S/c1-16-21(31(28,29)20-10-6-3-7-11-20)22(26(25-16)19-8-4-2-5-9-19)30-23(27)17-12-14-18(24)15-13-17/h2-15H,1H3
InChIKeyUJIDVZMQIBSYTJ-UHFFFAOYSA-N
XLogP4.37
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] benzoate
CID 5098861
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 3,5-dimethylbenzoate
CID 5216659
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 5-bromofuran-2-carboxylate
CID 5098717
[4-(benzenesulfonyl)-1-(2,4-dimethylphenyl)-3-methylpyrazol-5-yl] benzoate
CID 4148572
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 4-methoxybenzoate
CID 4186643
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4285839
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 4181816
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfonylpyrazol-5-yl] 4-methylbenzoate
CID 3538110
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] adamantane-1-carboxylate
CID 5223275

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate (CID 3388814) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate?
The InChIKey is UJIDVZMQIBSYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c1-16-21(31(28,29)20-10-6-3-7-11-20)22(26(25-16)19-8-4-2-5-9-19)30-23(27)17-12-14-18(24)15-13-17/h2-15H,1H3.
What are the key properties of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate has a molecular weight of 436.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-fluorobenzoate is sourced from PubChem (CID 3388814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).