[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate

C19H19BrN2O5S — CID 4133728

IUPAC[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19BrN2O5S/c1-12-16(28(24,25)13-8-6-5-7-9-13)17(22(21-12)19(2,3)4)27-18(23)14-10-11-15(20)26-14/h5-11H,1-4H3
InChIKeySERUBIXHEDSZML-UHFFFAOYSA-N
MW467.34 g/mol
LogP4.35
Rot. Bonds4

About [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate

[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate (PubChem CID 4133728) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate
PubChem CID4133728
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19BrN2O5S/c1-12-16(28(24,25)13-8-6-5-7-9-13)17(22(21-12)19(2,3)4)27-18(23)14-10-11-15(20)26-14/h5-11H,1-4H3
InChIKeySERUBIXHEDSZML-UHFFFAOYSA-N
XLogP4.35
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate (CID 4133728) is [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(Br)o2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
The InChIKey is SERUBIXHEDSZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-12-16(28(24,25)13-8-6-5-7-9-13)17(22(21-12)19(2,3)4)27-18(23)14-10-11-15(20)26-14/h5-11H,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate?
[4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate has a molecular weight of 467.34 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-tert-butyl-3-methylpyrazol-5-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 4133728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).