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

C25H27N3O4 — CID 58365762

IUPACethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIInChI=1S/C25H27N3O4/c1-6-32-24(30)15-11-13-16(14-12-15)28-21(17-9-7-8-10-18(17)31-5)19-20(23(28)29)26-27-22(19)25(2,3)4/h7-14,21H,6H2,1-5H3,(H,26,27)
InChIKeyZQIRBVQPHGRYRK-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.64
Rot. Bonds5

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

ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 58365762) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID58365762
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nameethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIInChI=1S/C25H27N3O4/c1-6-32-24(30)15-11-13-16(14-12-15)28-21(17-9-7-8-10-18(17)31-5)19-20(23(28)29)26-27-22(19)25(2,3)4/h7-14,21H,6H2,1-5H3,(H,26,27)
InChIKeyZQIRBVQPHGRYRK-UHFFFAOYSA-N
XLogP4.64
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 58365762) is ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1.
What is the InChIKey of ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is ZQIRBVQPHGRYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-6-32-24(30)15-11-13-16(14-12-15)28-21(17-9-7-8-10-18(17)31-5)19-20(23(28)29)26-27-22(19)25(2,3)4/h7-14,21H,6H2,1-5H3,(H,26,27).
What are the key properties of ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 433.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 58365762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).