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

C20H19N3O4S — CID 29127170

IUPACmethyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
SMILESCOCCN1C(=O)c2n[nH]c(-c3cccs3)c2[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H19N3O4S/c1-26-10-9-23-18(12-5-7-13(8-6-12)20(25)27-2)15-16(14-4-3-11-28-14)21-22-17(15)19(23)24/h3-8,11,18H,9-10H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyXMDBDEGVXKHRSI-GOSISDBHSA-N
MW397.46 g/mol
LogP3.12
Rot. Bonds6

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

methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate (PubChem CID 29127170) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
PubChem CID29127170
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Namemethyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
SMILESCOCCN1C(=O)c2n[nH]c(-c3cccs3)c2[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H19N3O4S/c1-26-10-9-23-18(12-5-7-13(8-6-12)20(25)27-2)15-16(14-4-3-11-28-14)21-22-17(15)19(23)24/h3-8,11,18H,9-10H2,1-2H3,(H,21,22)/t18-/m1/s1
InChIKeyXMDBDEGVXKHRSI-GOSISDBHSA-N
XLogP3.12
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[3-(furan-2-yl)-5-(2-methoxyethyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
CID 42651125
methyl 4-[3-(furan-2-yl)-6-oxo-5-propyl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
CID 6490867
methyl 4-[(2S)-4-hydroxy-1-(2-methoxyethyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 51688454
methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 136784005
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4971359
(4S)-3-(furan-2-yl)-5-(2-methoxyethyl)-4-(4-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 29139185
3-(furan-2-yl)-5-(2-methoxyethyl)-4-(4-nitrophenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 42652818
methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 136810897
(4S)-3-(2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784041
4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856767
methyl 4-[(2R)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065434
(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902823

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate (CID 29127170) is methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate is COCCN1C(=O)c2n[nH]c(-c3cccs3)c2[C@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate?
The InChIKey is XMDBDEGVXKHRSI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-26-10-9-23-18(12-5-7-13(8-6-12)20(25)27-2)15-16(14-4-3-11-28-14)21-22-17(15)19(23)24/h3-8,11,18H,9-10H2,1-2H3,(H,21,22)/t18-/m1/s1.
What are the key properties of methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate?
methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate has a molecular weight of 397.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4R)-5-(2-methoxyethyl)-6-oxo-3-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate is sourced from PubChem (CID 29127170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).