ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate

C30H29N3O6 — CID 44825113

IUPACethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3C2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C30H29N3O6/c1-5-38-21-13-9-18(10-14-21)26-25-27(32-31-26)29(34)33(20-11-7-19(8-12-20)30(35)39-6-2)28(25)23-17-22(36-3)15-16-24(23)37-4/h7-17,28H,5-6H2,1-4H3,(H,31,32)
InChIKeyRFBKPVJPZWIHKV-UHFFFAOYSA-N
MW527.58 g/mol
LogP5.42
Rot. Bonds9

About ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate

ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (PubChem CID 44825113) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
PubChem CID44825113
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Nameethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3C2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C30H29N3O6/c1-5-38-21-13-9-18(10-14-21)26-25-27(32-31-26)29(34)33(20-11-7-19(8-12-20)30(35)39-6-2)28(25)23-17-22(36-3)15-16-24(23)37-4/h7-17,28H,5-6H2,1-4H3,(H,31,32)
InChIKeyRFBKPVJPZWIHKV-UHFFFAOYSA-N
XLogP5.42
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
4-(2,5-dimethoxyphenyl)-3,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 5345148
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4775382
ethyl 4-[(4R)-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 92660939
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444
(4S)-4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489850
(4S)-5-(4-bromophenyl)-4-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467358
(4S)-5-(4-bromophenyl)-4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467342
ethyl 4-[(4S)-6-oxo-3-phenyl-4-pyridin-3-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 92700866
4-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 3729341
(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1489782

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (CID 44825113) is ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3C2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The InChIKey is RFBKPVJPZWIHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-5-38-21-13-9-18(10-14-21)26-25-27(32-31-26)29(34)33(20-11-7-19(8-12-20)30(35)39-6-2)28(25)23-17-22(36-3)15-16-24(23)37-4/h7-17,28H,5-6H2,1-4H3,(H,31,32).
What are the key properties of ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate has a molecular weight of 527.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is sourced from PubChem (CID 44825113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).