4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate

C24H15FN3O3- — CID 7418651

IUPAC4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESO=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C24H16FN3O3/c25-18-9-5-4-8-17(18)22-19-20(14-6-2-1-3-7-14)26-27-21(19)23(29)28(22)16-12-10-15(11-13-16)24(30)31/h1-13,22H,(H,26,27)(H,30,31)/p-1/t22-/m1/s1
InChIKeyHVXOGVNAMZQMGT-JOCHJYFZSA-M
MW412.40 g/mol
LogP3.33
Rot. Bonds4

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

4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (PubChem CID 7418651) has the molecular formula C24H15FN3O3- and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.

Molecular Properties

Compound Name4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
PubChem CID7418651
Molecular FormulaC24H15FN3O3-
Molecular Weight412.40 g/mol
Exact Mass412.11
IUPAC Name4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
SMILESO=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C24H16FN3O3/c25-18-9-5-4-8-17(18)22-19-20(14-6-2-1-3-7-14)26-27-21(19)23(29)28(22)16-12-10-15(11-13-16)24(30)31/h1-13,22H,(H,26,27)(H,30,31)/p-1/t22-/m1/s1
InChIKeyHVXOGVNAMZQMGT-JOCHJYFZSA-M
XLogP3.33
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 7418652
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444
4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 11922633
(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-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51436112
(4R)-4-(2-nitrophenyl)-3,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1122790
(4S)-5-(4-fluorophenyl)-4-(2-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1279451
(4R)-3-(4-chlorophenyl)-4-(2-nitrophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1372910
4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51467401
4-[4-(3-methoxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 11957226
4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56588810
4-(2-fluorophenyl)-3-methyl-5-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 3696568

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The IUPAC name of 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate (CID 7418651) is 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate.
What is the SMILES notation for 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The canonical SMILES for 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccc2F)cc1.
What is the InChIKey of 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
The InChIKey is HVXOGVNAMZQMGT-JOCHJYFZSA-M. The full InChI is InChI=1S/C24H16FN3O3/c25-18-9-5-4-8-17(18)22-19-20(14-6-2-1-3-7-14)26-27-21(19)23(29)28(22)16-12-10-15(11-13-16)24(30)31/h1-13,22H,(H,26,27)(H,30,31)/p-1/t22-/m1/s1.
What are the key properties of 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate?
4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate has a molecular weight of 412.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate is sourced from PubChem (CID 7418651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).