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

C22H23BrN2O2S — CID 2153860

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H23BrN2O2S/c1-14-6-12-18(13-7-14)28-19-15(2)24-25(22(3,4)5)20(19)27-21(26)16-8-10-17(23)11-9-16/h6-13H,1-5H3
InChIKeyZZOGXKVYZAIHLD-UHFFFAOYSA-N
MW459.41 g/mol
LogP6.39
Rot. Bonds4

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

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate (PubChem CID 2153860) has the molecular formula C22H23BrN2O2S and a molecular weight of 459.41 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate
PubChem CID2153860
Molecular FormulaC22H23BrN2O2S
Molecular Weight459.41 g/mol
Exact Mass458.07
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H23BrN2O2S/c1-14-6-12-18(13-7-14)28-19-15(2)24-25(22(3,4)5)20(19)27-21(26)16-8-10-17(23)11-9-16/h6-13H,1-5H3
InChIKeyZZOGXKVYZAIHLD-UHFFFAOYSA-N
XLogP6.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 56.39
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] 4-bromobenzoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate (CID 2153860) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate is Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate?
The InChIKey is ZZOGXKVYZAIHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2S/c1-14-6-12-18(13-7-14)28-19-15(2)24-25(22(3,4)5)20(19)27-21(26)16-8-10-17(23)11-9-16/h6-13H,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 4-bromobenzoate has a molecular weight of 459.41 g/mol, XLogP of 6.39, 4 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] 4-bromobenzoate is sourced from PubChem (CID 2153860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).