methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate

C17H13N3O3S — CID 20854739

IUPACmethyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2NC(=O)c3n[nH]c(-c4cccs4)c32)cc1
InChIInChI=1S/C17H13N3O3S/c1-23-17(22)10-6-4-9(5-7-10)13-12-14(11-3-2-8-24-11)19-20-15(12)16(21)18-13/h2-8,13H,1H3,(H,18,21)(H,19,20)
InChIKeyZPXTWJIKNYPEBK-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.76
Rot. Bonds3

About methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate

methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate (PubChem CID 20854739) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate
PubChem CID20854739
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Namemethyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2NC(=O)c3n[nH]c(-c4cccs4)c32)cc1
InChIInChI=1S/C17H13N3O3S/c1-23-17(22)10-6-4-9(5-7-10)13-12-14(11-3-2-8-24-11)19-20-15(12)16(21)18-13/h2-8,13H,1H3,(H,18,21)(H,19,20)
InChIKeyZPXTWJIKNYPEBK-UHFFFAOYSA-N
XLogP2.76
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-ethylphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020177
4-(4-isopropylphenyl)-3-thien-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 15990955
4-(4-Tert-butylphenyl)-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-6-one
CID 15990957
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-{6-oxo-4-[4-(propan-2-YL)phenyl]-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL}benzoate
CID 15990914
Ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 15990916
4-(2-Methoxyphenyl)-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-6-one
CID 15990949
4-(4-methylphenyl)-3-thien-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 15990951
Ethyl 4-[3-(4-methylphenyl)-6-oxo-4-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020094
4-(3-Methoxyphenyl)-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-6-one
CID 15990953
Ethyl 4-[4-(4-methylphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020173

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate?
The IUPAC name of methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate (CID 20854739) is methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate?
The canonical SMILES for methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate is COC(=O)c1ccc(C2NC(=O)c3n[nH]c(-c4cccs4)c32)cc1.
What is the InChIKey of methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate?
The InChIKey is ZPXTWJIKNYPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-23-17(22)10-6-4-9(5-7-10)13-12-14(11-3-2-8-24-11)19-20-15(12)16(21)18-13/h2-8,13H,1H3,(H,18,21)(H,19,20).
What are the key properties of methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate?
methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate has a molecular weight of 339.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-oxo-3-thiophen-2-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-4-yl)benzoate is sourced from PubChem (CID 20854739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).