ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

C25H27N3O5S — CID 20867093

IUPACethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(C(C)(C)C)cc4)cc3N)cc2c1C
InChIInChI=1S/C25H27N3O5S/c1-6-32-24(29)23-15(2)19-13-18(11-12-21(19)33-23)34(30,31)28-22(26)14-20(27-28)16-7-9-17(10-8-16)25(3,4)5/h7-14H,6,26H2,1-5H3
InChIKeyWJNIKYZHQGUERE-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.90
Rot. Bonds5

About ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 20867093) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID20867093
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Nameethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(C(C)(C)C)cc4)cc3N)cc2c1C
InChIInChI=1S/C25H27N3O5S/c1-6-32-24(29)23-15(2)19-13-18(11-12-21(19)33-23)34(30,31)28-22(26)14-20(27-28)16-7-9-17(10-8-16)25(3,4)5/h7-14H,6,26H2,1-5H3
InChIKeyWJNIKYZHQGUERE-UHFFFAOYSA-N
XLogP4.90
TPSA117.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (CID 20867093) is ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(C(C)(C)C)cc4)cc3N)cc2c1C.
What is the InChIKey of ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is WJNIKYZHQGUERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-6-32-24(29)23-15(2)19-13-18(11-12-21(19)33-23)34(30,31)28-22(26)14-20(27-28)16-7-9-17(10-8-16)25(3,4)5/h7-14H,6,26H2,1-5H3.
What are the key properties of ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-amino-3-(4-tert-butylphenyl)pyrazol-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 20867093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).