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

C21H22N2O2S — CID 2153751

IUPAC[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C21H22N2O2S/c1-4-8-19(24)25-21-20(26-18-13-11-15(2)12-14-18)16(3)22-23(21)17-9-6-5-7-10-17/h5-7,9-14H,4,8H2,1-3H3
InChIKeyAFKPJIFZOVOIQU-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.35
Rot. Bonds6

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

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate (PubChem CID 2153751) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate
PubChem CID2153751
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C21H22N2O2S/c1-4-8-19(24)25-21-20(26-18-13-11-15(2)12-14-18)16(3)22-23(21)17-9-6-5-7-10-17/h5-7,9-14H,4,8H2,1-3H3
InChIKeyAFKPJIFZOVOIQU-UHFFFAOYSA-N
XLogP5.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate?
The IUPAC name of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate (CID 2153751) is [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate.
What is the SMILES notation for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate?
The canonical SMILES for [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate is CCCC(=O)Oc1c(Sc2ccc(C)cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate?
The InChIKey is AFKPJIFZOVOIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-4-8-19(24)25-21-20(26-18-13-11-15(2)12-14-18)16(3)22-23(21)17-9-6-5-7-10-17/h5-7,9-14H,4,8H2,1-3H3.
What are the key properties of [3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate?
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] butanoate has a molecular weight of 366.49 g/mol, XLogP of 5.35, 6 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] butanoate is sourced from PubChem (CID 2153751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).