ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate

C28H27N3O3S — CID 15990916

IUPACethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-5-34-27(33)18-10-14-20(15-11-18)31-25(17-8-12-19(13-9-17)28(2,3)4)22-23(21-7-6-16-35-21)29-30-24(22)26(31)32/h6-16,25H,5H2,1-4H3,(H,29,30)
InChIKeyJBIFOYRZGHCSSN-UHFFFAOYSA-N
MW485.61 g/mol
LogP6.36
Rot. Bonds5

About ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate

ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 15990916) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID15990916
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Nameethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H27N3O3S/c1-5-34-27(33)18-10-14-20(15-11-18)31-25(17-8-12-19(13-9-17)28(2,3)4)22-23(21-7-6-16-35-21)29-30-24(22)26(31)32/h6-16,25H,5H2,1-4H3,(H,29,30)
InChIKeyJBIFOYRZGHCSSN-UHFFFAOYSA-N
XLogP6.36
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 15990916) is ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(-c4cccs4)c3C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is JBIFOYRZGHCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-5-34-27(33)18-10-14-20(15-11-18)31-25(17-8-12-19(13-9-17)28(2,3)4)22-23(21-7-6-16-35-21)29-30-24(22)26(31)32/h6-16,25H,5H2,1-4H3,(H,29,30).
What are the key properties of ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 485.61 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 15990916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).