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

C20H20N2O3S — CID 2153747

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-14-9-11-17(12-10-14)26-19-15(2)21-22(16-7-5-4-6-8-16)20(19)25-18(23)13-24-3/h4-12H,13H2,1-3H3
InChIKeyKKVJHDVXPYWVAQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.19
Rot. Bonds6

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

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate (PubChem CID 2153747) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
PubChem CID2153747
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C20H20N2O3S/c1-14-9-11-17(12-10-14)26-19-15(2)21-22(16-7-5-4-6-8-16)20(19)25-18(23)13-24-3/h4-12H,13H2,1-3H3
InChIKeyKKVJHDVXPYWVAQ-UHFFFAOYSA-N
XLogP4.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.19
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-phenoxyacetate
CID 2153752
[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] 2-(3,4-dimethoxyphenyl)acetate
CID 3352144
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate
CID 2153735
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobutanoate
CID 2316475
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[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-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methyl-3-nitrobenzoate
CID 3420914
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate
CID 5071444
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 5140345

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate (CID 2153747) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate is COCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The InChIKey is KKVJHDVXPYWVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-9-11-17(12-10-14)26-19-15(2)21-22(16-7-5-4-6-8-16)20(19)25-18(23)13-24-3/h4-12H,13H2,1-3H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate has a molecular weight of 368.46 g/mol, XLogP of 4.19, 6 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-methoxyacetate is sourced from PubChem (CID 2153747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).