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

C23H17ClN2O4S — CID 4599049

IUPAC[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17ClN2O4S/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
InChIKeyREROPWJCSTUVAX-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.89
Rot. Bonds5

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

[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate (PubChem CID 4599049) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate
PubChem CID4599049
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H17ClN2O4S/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
InChIKeyREROPWJCSTUVAX-UHFFFAOYSA-N
XLogP4.89
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(Benzenesulfonyl)-5-methyl-2-phenylpyrazol-3-yl] 2-chlorobenzoate
CID 4599047
3-Methyl-1-phenyl-4-(phenylsulfanyl)-1H-pyrazol-5-YL 2-methoxybenzoate
CID 2153705
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
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
[4-(Benzenesulfonyl)-5-methyl-2-phenylpyrazol-3-yl] 4-fluorobenzoate
CID 3388814
3-methyl-1-phenyl-4-tosyl-1H-pyrazol-5-yl 2-fluorobenzoate
CID 4130562
4-(Benzenesulfonyl)-3-methyl-1-phenyl-1H-pyrazol-5-YL 2-fluorobenzoate
CID 4397328

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
The IUPAC name of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate (CID 4599049) is [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
The canonical SMILES for [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
The InChIKey is REROPWJCSTUVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/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-chlorobenzoate?
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobenzoate has a molecular weight of 452.92 g/mol, XLogP of 4.89, 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-chlorobenzoate is sourced from PubChem (CID 4599049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).