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

C25H22N2O3S — CID 2153752

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)COc2ccccc2)cc1
InChIInChI=1S/C25H22N2O3S/c1-18-13-15-22(16-14-18)31-24-19(2)26-27(20-9-5-3-6-10-20)25(24)30-23(28)17-29-21-11-7-4-8-12-21/h3-16H,17H2,1-2H3
InChIKeyYANFVQJTWNCUQJ-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.62
Rot. Bonds7

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

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate (PubChem CID 2153752) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
PubChem CID2153752
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
SMILESCc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)COc2ccccc2)cc1
InChIInChI=1S/C25H22N2O3S/c1-18-13-15-22(16-14-18)31-24-19(2)26-27(20-9-5-3-6-10-20)25(24)30-23(28)17-29-21-11-7-4-8-12-21/h3-16H,17H2,1-2H3
InChIKeyYANFVQJTWNCUQJ-UHFFFAOYSA-N
XLogP5.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153747
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 3352144
[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-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153758
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
CID 4100724
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2,4-dichlorobenzoate
CID 3651847
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate
CID 5071444
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
CID 3420914
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 5140345
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2-iodobenzoate
CID 3633412

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate (CID 2153752) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate is Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2OC(=O)COc2ccccc2)cc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate?
The InChIKey is YANFVQJTWNCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-18-13-15-22(16-14-18)31-24-19(2)26-27(20-9-5-3-6-10-20)25(24)30-23(28)17-29-21-11-7-4-8-12-21/h3-16H,17H2,1-2H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate has a molecular weight of 430.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate is sourced from PubChem (CID 2153752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).