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

C30H29N3O5 — CID 51467482

IUPACethyl 4-[(4R)-3,4-bis(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)c3[C@H]2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C30H29N3O5/c1-4-36-23-15-9-19(10-16-23)26-25-27(32-31-26)29(34)33(22-13-7-21(8-14-22)30(35)38-6-3)28(25)20-11-17-24(18-12-20)37-5-2/h7-18,28H,4-6H2,1-3H3,(H,31,32)/t28-/m1/s1
InChIKeyCXNZHIHQIGJOES-MUUNZHRXSA-N
MW511.58 g/mol
LogP5.80
Rot. Bonds9

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

ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (PubChem CID 51467482) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
PubChem CID51467482
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Nameethyl 4-[(4R)-3,4-bis(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)c3[C@H]2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C30H29N3O5/c1-4-36-23-15-9-19(10-16-23)26-25-27(32-31-26)29(34)33(22-13-7-21(8-14-22)30(35)38-6-3)28(25)20-11-17-24(18-12-20)37-5-2/h7-18,28H,4-6H2,1-3H3,(H,31,32)/t28-/m1/s1
InChIKeyCXNZHIHQIGJOES-MUUNZHRXSA-N
XLogP5.80
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(4R)-5-(4-ethoxycarbonylphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 51467478
ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 44825113
(4S)-5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1489782
ethyl 4-[(4S)-6-oxo-3-phenyl-4-pyridin-3-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 92700866
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)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 51408181
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444
4-(4-fluorophenyl)-3,5-bis(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045326
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4775382
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857553
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (CID 51467482) is ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(4R)-3,4-bis(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)c3[C@H]2c2ccc(OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The InChIKey is CXNZHIHQIGJOES-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-4-36-23-15-9-19(10-16-23)26-25-27(32-31-26)29(34)33(22-13-7-21(8-14-22)30(35)38-6-3)28(25)20-11-17-24(18-12-20)37-5-2/h7-18,28H,4-6H2,1-3H3,(H,31,32)/t28-/m1/s1.
What are the key properties of ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate has a molecular weight of 511.58 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is sourced from PubChem (CID 51467482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).