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

C22H21N3O3 — CID 51408181

IUPACethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N3O3/c1-4-28-22(27)16-9-11-17(12-10-16)25-20(15-7-5-13(2)6-8-15)18-14(3)23-24-19(18)21(25)26/h5-12,20H,4H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyPJOQTKRGYPPCLB-HXUWFJFHSA-N
MW375.43 g/mol
LogP3.95
Rot. Bonds4

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

ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (PubChem CID 51408181) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
PubChem CID51408181
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N3O3/c1-4-28-22(27)16-9-11-17(12-10-16)25-20(15-7-5-13(2)6-8-15)18-14(3)23-24-19(18)21(25)26/h5-12,20H,4H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyPJOQTKRGYPPCLB-HXUWFJFHSA-N
XLogP3.95
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
ethyl 4-[(4S)-3-methyl-6-oxo-4-thiophen-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 1384232
5-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 73438724
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-(4-hydroxy-3-methoxyphenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 662815
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444
ethyl 4-[5-methyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]benzoate
CID 135064894
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-fluorophenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 3696568
(4R)-4-(2-fluorophenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 936928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate (CID 51408181) is ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C)c3[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
The InChIKey is PJOQTKRGYPPCLB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-4-28-22(27)16-9-11-17(12-10-16)25-20(15-7-5-13(2)6-8-15)18-14(3)23-24-19(18)21(25)26/h5-12,20H,4H2,1-3H3,(H,23,24)/t20-/m1/s1.
What are the key properties of ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate?
ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate is sourced from PubChem (CID 51408181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).