[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate

C20H28N2O2S — CID 2153852

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)CC(C)C)cc1
InChIInChI=1S/C20H28N2O2S/c1-13(2)12-17(23)24-19-18(15(4)21-22(19)20(5,6)7)25-16-10-8-14(3)9-11-16/h8-11,13H,12H2,1-7H3
InChIKeyFGBDDWFSIXUIJC-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.36
Rot. Bonds5

About [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate (PubChem CID 2153852) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate
PubChem CID2153852
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)CC(C)C)cc1
InChIInChI=1S/C20H28N2O2S/c1-13(2)12-17(23)24-19-18(15(4)21-22(19)20(5,6)7)25-16-10-8-14(3)9-11-16/h8-11,13H,12H2,1-7H3
InChIKeyFGBDDWFSIXUIJC-UHFFFAOYSA-N
XLogP5.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate (CID 2153852) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate is Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)CC(C)C)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate?
The InChIKey is FGBDDWFSIXUIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-13(2)12-17(23)24-19-18(15(4)21-22(19)20(5,6)7)25-16-10-8-14(3)9-11-16/h8-11,13H,12H2,1-7H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate has a molecular weight of 360.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 3-methylbutanoate is sourced from PubChem (CID 2153852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).