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

C27H25N3O3S — CID 15990914

IUPACethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-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)cc2)cc1
InChIInChI=1S/C27H25N3O3S/c1-4-33-27(32)19-11-13-20(14-12-19)30-25(18-9-7-17(8-10-18)16(2)3)22-23(21-6-5-15-34-21)28-29-24(22)26(30)31/h5-16,25H,4H2,1-3H3,(H,28,29)
InChIKeyKEFIZCPJCNWBHF-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.19
Rot. Bonds6

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

ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 15990914) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID15990914
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Nameethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-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)cc2)cc1
InChIInChI=1S/C27H25N3O3S/c1-4-33-27(32)19-11-13-20(14-12-19)30-25(18-9-7-17(8-10-18)16(2)3)22-23(21-6-5-15-34-21)28-29-24(22)26(30)31/h5-16,25H,4H2,1-3H3,(H,28,29)
InChIKeyKEFIZCPJCNWBHF-UHFFFAOYSA-N
XLogP6.19
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-methyl-6-oxo-4-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoate
CID 662826
Ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 15990912
ethyl 4-[4-(4-hydroxy-3-methoxyphenyl)-6-oxo-3-thien-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoate
CID 15990921
Ethyl 4-[3-(4-ethoxyphenyl)-6-oxo-4-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020119
Ethyl 4-[4-(4-ethylphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020177
3-Tert-butyl-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365787
Ethyl 4-[4-(4-ethylphenyl)-6-oxo-3-phenyl-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020073
Ethyl 4-[6-oxo-3-phenyl-4-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020088
Ethyl 4-[4-(4-ethylphenyl)-3-methyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020121
Ethyl 4-[4-(2,4-dimethoxyphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 15990917
Ethyl 4-[4-(4-ethoxyphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 15990923
Ethyl 4-[4-(3-methoxyphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 15990914) is ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-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)cc2)cc1.
What is the InChIKey of ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is KEFIZCPJCNWBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-4-33-27(32)19-11-13-20(14-12-19)30-25(18-9-7-17(8-10-18)16(2)3)22-23(21-6-5-15-34-21)28-29-24(22)26(30)31/h5-16,25H,4H2,1-3H3,(H,28,29).
What are the key properties of ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 471.58 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-oxo-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 15990914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).