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

C19H17N3O3S — CID 1384232

IUPACethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3[C@H]2c2cccs2)cc1
InChIInChI=1S/C19H17N3O3S/c1-3-25-19(24)12-6-8-13(9-7-12)22-17(14-5-4-10-26-14)15-11(2)20-21-16(15)18(22)23/h4-10,17H,3H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyLWAIDDOZKJKBEG-QGZVFWFLSA-N
MW367.43 g/mol
LogP3.71
Rot. Bonds4

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

ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 1384232) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID1384232
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Nameethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3[C@H]2c2cccs2)cc1
InChIInChI=1S/C19H17N3O3S/c1-3-25-19(24)12-6-8-13(9-7-12)22-17(14-5-4-10-26-14)15-11(2)20-21-16(15)18(22)23/h4-10,17H,3H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyLWAIDDOZKJKBEG-QGZVFWFLSA-N
XLogP3.71
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 51408181
ethyl 4-[(4R)-4-(3-fluorophenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 1401086
ethyl 4-[(4S)-4-(3-fluorophenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 1401085
ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 45123660
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444
ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467482
ethyl 4-[(4S)-6-oxo-3-phenyl-4-pyridin-3-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 92700866
2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 108722128
2-methylpropyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722107
methyl 4-[(4R)-5-(4-ethoxycarbonylphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 51467478
2-methylpropyl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722134
ethyl 4-[4-hydroxy-5-oxo-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]benzoate
CID 45128892

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 1384232) is ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3[C@H]2c2cccs2)cc1.
What is the InChIKey of ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is LWAIDDOZKJKBEG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-3-25-19(24)12-6-8-13(9-7-12)22-17(14-5-4-10-26-14)15-11(2)20-21-16(15)18(22)23/h4-10,17H,3H2,1-2H3,(H,20,21)/t17-/m1/s1.
What are the key properties of ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 367.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 1384232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).