4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid

C25H18FN3O3 — CID 51467401

IUPAC4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
SMILESCc1ccc(-c2n[nH]c3c2[C@H](c2cccc(F)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1
InChIInChI=1S/C25H18FN3O3/c1-14-5-7-15(8-6-14)21-20-22(28-27-21)24(30)29(19-11-9-16(10-12-19)25(31)32)23(20)17-3-2-4-18(26)13-17/h2-13,23H,1H3,(H,27,28)(H,31,32)/t23-/m0/s1
InChIKeyMJTZAJJWMYRBFU-QHCPKHFHSA-N
MW427.44 g/mol
LogP4.97
Rot. Bonds4

About 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid

4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (PubChem CID 51467401) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
PubChem CID51467401
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
SMILESCc1ccc(-c2n[nH]c3c2[C@H](c2cccc(F)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1
InChIInChI=1S/C25H18FN3O3/c1-14-5-7-15(8-6-14)21-20-22(28-27-21)24(30)29(19-11-9-16(10-12-19)25(31)32)23(20)17-3-2-4-18(26)13-17/h2-13,23H,1H3,(H,27,28)(H,31,32)/t23-/m0/s1
InChIKeyMJTZAJJWMYRBFU-QHCPKHFHSA-N
XLogP4.97
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(3-methoxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 11957226
4-[4-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 19587795
4-[(4S)-4-(2-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51436112
4-[(4S)-4-(2-fluorophenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 7418652
(4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1382121
4-[(4R)-4-(3-hydroxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 11922633
4-(4-chlorophenyl)-5-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4639162
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-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444
(4S)-5-(4-fluorophenyl)-4-(2-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1279451
(4R)-4-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 41035010

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid (CID 51467401) is 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is Cc1ccc(-c2n[nH]c3c2[C@H](c2cccc(F)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1.
What is the InChIKey of 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
The InChIKey is MJTZAJJWMYRBFU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H18FN3O3/c1-14-5-7-15(8-6-14)21-20-22(28-27-21)24(30)29(19-11-9-16(10-12-19)25(31)32)23(20)17-3-2-4-18(26)13-17/h2-13,23H,1H3,(H,27,28)(H,31,32)/t23-/m0/s1.
What are the key properties of 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid?
4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid has a molecular weight of 427.44 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-(3-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 51467401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).