ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate

C27H22FN3O3 — CID 51467444

IUPACethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2F)cc1
InChIInChI=1S/C27H22FN3O3/c1-3-34-27(33)18-12-14-19(15-13-18)31-25(20-6-4-5-7-21(20)28)22-23(29-30-24(22)26(31)32)17-10-8-16(2)9-11-17/h4-15,25H,3H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyHQUGCOZWUNWSOT-VWLOTQADSA-N
MW455.49 g/mol
LogP5.45
Rot. Bonds5

About ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate

ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (PubChem CID 51467444) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
PubChem CID51467444
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Nameethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2F)cc1
InChIInChI=1S/C27H22FN3O3/c1-3-34-27(33)18-12-14-19(15-13-18)31-25(20-6-4-5-7-21(20)28)22-23(29-30-24(22)26(31)32)17-10-8-16(2)9-11-17/h4-15,25H,3H2,1-2H3,(H,29,30)/t25-/m0/s1
InChIKeyHQUGCOZWUNWSOT-VWLOTQADSA-N
XLogP5.45
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-(4-bromophenyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467422
4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 7418652
4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 7418651
ethyl 4-[(4R)-3,4-bis(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467482
ethyl 4-[(4S)-6-oxo-3-phenyl-4-pyridin-3-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 92700866
(4S)-5-(4-fluorophenyl)-4-(2-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1279451
4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51436112
ethyl 4-[4-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 44825113
methyl 4-[(4R)-5-(4-ethoxycarbonylphenyl)-3-(4-ethoxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 51467478
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
ethyl 4-[(4R)-3-methyl-4-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 51408181

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (CID 51467444) is ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccccc2F)cc1.
What is the InChIKey of ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The InChIKey is HQUGCOZWUNWSOT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-3-34-27(33)18-12-14-19(15-13-18)31-25(20-6-4-5-7-21(20)28)22-23(29-30-24(22)26(31)32)17-10-8-16(2)9-11-17/h4-15,25H,3H2,1-2H3,(H,29,30)/t25-/m0/s1.
What are the key properties of ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate has a molecular weight of 455.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is sourced from PubChem (CID 51467444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).