ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate

C20H23N3O5 — CID 167541219

IUPACethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(CC(=O)c2ccc(C(=O)OC)cc2)c2c1C(C)(C)NC2
InChIInChI=1S/C20H23N3O5/c1-5-28-19(26)23-17-14(11-21-20(17,2)3)15(22-23)10-16(24)12-6-8-13(9-7-12)18(25)27-4/h6-9,21H,5,10-11H2,1-4H3
InChIKeyYWJVEAXABKARSR-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.44
Rot. Bonds5

About ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate

ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate (PubChem CID 167541219) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate
PubChem CID167541219
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Nameethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(CC(=O)c2ccc(C(=O)OC)cc2)c2c1C(C)(C)NC2
InChIInChI=1S/C20H23N3O5/c1-5-28-19(26)23-17-14(11-21-20(17,2)3)15(22-23)10-16(24)12-6-8-13(9-7-12)18(25)27-4/h6-9,21H,5,10-11H2,1-4H3
InChIKeyYWJVEAXABKARSR-UHFFFAOYSA-N
XLogP2.44
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate with MolForge

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Related Compounds

ethyl 3-[[(3,4-dichlorophenyl)-methoxymethyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 147282203
ethyl 3-[[2-[ethyl(dimethyl)silyl]-2-methylpropanoyl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 140817019
5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 155781626
ethyl 3-[(4-fluoro-2-nitrobenzoyl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate
CID 69039016
ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate;dihydrochloride
CID 68990213
methyl 4-triethoxysilylbenzoate
CID 12006361
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
ethyl 1-(4-methoxycarbonylphenyl)imidazole-4-carboxylate
CID 11953753
methyl 4-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoate
CID 127584836
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate (CID 167541219) is ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate is CCOC(=O)n1nc(CC(=O)c2ccc(C(=O)OC)cc2)c2c1C(C)(C)NC2.
What is the InChIKey of ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate?
The InChIKey is YWJVEAXABKARSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-5-28-19(26)23-17-14(11-21-20(17,2)3)15(22-23)10-16(24)12-6-8-13(9-7-12)18(25)27-4/h6-9,21H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate?
ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-methoxycarbonylphenyl)-2-oxoethyl]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-c]pyrazole-1-carboxylate is sourced from PubChem (CID 167541219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).