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

C23H23N3O5 — CID 663202

IUPACethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H23N3O5/c1-5-31-23(28)14-6-9-16(10-7-14)26-21(19-13(2)24-25-20(19)22(26)27)15-8-11-17(29-3)18(12-15)30-4/h6-12,21H,5H2,1-4H3,(H,24,25)
InChIKeyPHPWDBPNYJMORL-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.66
Rot. Bonds6

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

ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 663202) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID663202
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nameethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H23N3O5/c1-5-31-23(28)14-6-9-16(10-7-14)26-21(19-13(2)24-25-20(19)22(26)27)15-8-11-17(29-3)18(12-15)30-4/h6-12,21H,5H2,1-4H3,(H,24,25)
InChIKeyPHPWDBPNYJMORL-UHFFFAOYSA-N
XLogP3.66
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 663202) is ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is PHPWDBPNYJMORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-5-31-23(28)14-6-9-16(10-7-14)26-21(19-13(2)24-25-20(19)22(26)27)15-8-11-17(29-3)18(12-15)30-4/h6-12,21H,5H2,1-4H3,(H,24,25).
What are the key properties of ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 421.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 663202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).