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

C21H19N3O3 — CID 662826

IUPACethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccc2)cc1
InChIInChI=1S/C21H19N3O3/c1-3-27-21(26)15-9-11-16(12-10-15)24-19(14-7-5-4-6-8-14)17-13(2)22-23-18(17)20(24)25/h4-12,19H,3H2,1-2H3,(H,22,23)
InChIKeyFDMOAZJYUFXHOK-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.64
Rot. Bonds4

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

ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate (PubChem CID 662826) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate
PubChem CID662826
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Nameethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccc2)cc1
InChIInChI=1S/C21H19N3O3/c1-3-27-21(26)15-9-11-16(12-10-15)24-19(14-7-5-4-6-8-14)17-13(2)22-23-18(17)20(24)25/h4-12,19H,3H2,1-2H3,(H,22,23)
InChIKeyFDMOAZJYUFXHOK-UHFFFAOYSA-N
XLogP3.64
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ralmitaront
CID 130429734
Ethyl 4-[4-(2-methoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 3826960
Ethyl 4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 662514
ethyl 4-(4-(4-hydroxyphenyl)-3-methyl-6-oxo-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoate
CID 662765
ethyl 4-[4-(furan-2-yl)-3-methyl-6-oxo-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]benzoate
CID 663175
Ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 663202
Methyl 4-[3-methyl-5-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
CID 3436636
Ethyl 4-[4-(3-fluorophenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 15990912
Ethyl 4-[4-(4-ethylphenyl)-6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 16020177
Ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 58365762
ethyl 4-{[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)glycyl]amino}benzoate
CID 3237575
methyl 4-(1H-indazole-3-amido)benzoate
CID 9413573

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate?
The IUPAC name of ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate (CID 662826) is ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate?
The canonical SMILES for ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3C2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate?
The InChIKey is FDMOAZJYUFXHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-3-27-21(26)15-9-11-16(12-10-15)24-19(14-7-5-4-6-8-14)17-13(2)22-23-18(17)20(24)25/h4-12,19H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate?
ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate has a molecular weight of 361.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methyl-6-oxo-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl)benzoate is sourced from PubChem (CID 662826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).