ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate

C27H22N4O6 — CID 92660939

IUPACethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H22N4O6/c1-3-37-27(33)17-7-11-19(12-8-17)30-25(18-5-4-6-20(15-18)31(34)35)22-23(28-29-24(22)26(30)32)16-9-13-21(36-2)14-10-16/h4-15,25H,3H2,1-2H3,(H,28,29)/t25-/m1/s1
InChIKeyVDUBUALNVBKPMH-RUZDIDTESA-N
MW498.50 g/mol
LogP4.92
Rot. Bonds7

About ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate

ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (PubChem CID 92660939) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
PubChem CID92660939
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Nameethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H22N4O6/c1-3-37-27(33)17-7-11-19(12-8-17)30-25(18-5-4-6-20(15-18)31(34)35)22-23(28-29-24(22)26(30)32)16-9-13-21(36-2)14-10-16/h4-15,25H,3H2,1-2H3,(H,28,29)/t25-/m1/s1
InChIKeyVDUBUALNVBKPMH-RUZDIDTESA-N
XLogP4.92
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467482
methyl 4-[(4R)-5-(4-ethoxycarbonylphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 51467478
5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858404
ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 44825113
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857333
ethyl 4-[(4S)-6-oxo-3-phenyl-4-pyridin-3-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 92700866
4-[4-(3-methoxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 11957226
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444
3-(4-methylphenyl)-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856270
(4S)-3-(4-nitrophenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40506782
4-(4-fluorophenyl)-3,5-bis(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045326
ethyl 4-[(4S)-4-(3-fluorophenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 1401085

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (CID 92660939) is ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The InChIKey is VDUBUALNVBKPMH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H22N4O6/c1-3-37-27(33)17-7-11-19(12-8-17)30-25(18-5-4-6-20(15-18)31(34)35)22-23(28-29-24(22)26(30)32)16-9-13-21(36-2)14-10-16/h4-15,25H,3H2,1-2H3,(H,28,29)/t25-/m1/s1.
What are the key properties of ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate has a molecular weight of 498.50 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is sourced from PubChem (CID 92660939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).