[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate

C20H21BrN2O3S — CID 2153855

IUPAC[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-12-6-8-14(9-7-12)27-17-13(2)22-23(20(3,4)5)18(17)26-19(24)15-10-11-16(21)25-15/h6-11H,1-5H3
InChIKeyVCLDMHIMPVIYST-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.98
Rot. Bonds4

About [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate

[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate (PubChem CID 2153855) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
PubChem CID2153855
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C20H21BrN2O3S/c1-12-6-8-14(9-7-12)27-17-13(2)22-23(20(3,4)5)18(17)26-19(24)15-10-11-16(21)25-15/h6-11H,1-5H3
InChIKeyVCLDMHIMPVIYST-UHFFFAOYSA-N
XLogP5.98
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate (CID 2153855) is [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate is Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The InChIKey is VCLDMHIMPVIYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-12-6-8-14(9-7-12)27-17-13(2)22-23(20(3,4)5)18(17)26-19(24)15-10-11-16(21)25-15/h6-11H,1-5H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate has a molecular weight of 449.37 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2153855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).