[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate

C24H18Cl2N2O2S — CID 3651847

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H18Cl2N2O2S/c1-15-8-11-19(12-9-15)31-22-16(2)27-28(18-6-4-3-5-7-18)23(22)30-24(29)20-13-10-17(25)14-21(20)26/h3-14H,1-2H3
InChIKeyIOQXWOUDVWVVGT-UHFFFAOYSA-N
MW469.39 g/mol
LogP7.17
Rot. Bonds5

About [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate (PubChem CID 3651847) has the molecular formula C24H18Cl2N2O2S and a molecular weight of 469.39 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate
PubChem CID3651847
Molecular FormulaC24H18Cl2N2O2S
Molecular Weight469.39 g/mol
Exact Mass468.05
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H18Cl2N2O2S/c1-15-8-11-19(12-9-15)31-22-16(2)27-28(18-6-4-3-5-7-18)23(22)30-24(29)20-13-10-17(25)14-21(20)26/h3-14H,1-2H3
InChIKeyIOQXWOUDVWVVGT-UHFFFAOYSA-N
XLogP7.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.39
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-iodobenzoate
CID 3633412
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 5140345
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 5-chloro-2-nitrobenzoate
CID 4179436
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
CID 4231569
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
CID 3420914
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153747
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
CID 4100724
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobutanoate
CID 2316475
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate
CID 2153735
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
CID 2153752
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
CID 5048639

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate (CID 3651847) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate is Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate?
The InChIKey is IOQXWOUDVWVVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O2S/c1-15-8-11-19(12-9-15)31-22-16(2)27-28(18-6-4-3-5-7-18)23(22)30-24(29)20-13-10-17(25)14-21(20)26/h3-14H,1-2H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate has a molecular weight of 469.39 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3651847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).