(4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H17ClFN3O — CID 1382121

IUPAC(4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2)N(c2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C24H17ClFN3O/c1-14-2-4-15(5-3-14)21-20-22(28-27-21)24(30)29(19-12-10-18(26)11-13-19)23(20)16-6-8-17(25)9-7-16/h2-13,23H,1H3,(H,27,28)/t23-/m0/s1
InChIKeyONXGPYABGOTYPQ-QHCPKHFHSA-N
MW417.87 g/mol
LogP5.93
Rot. Bonds3

About (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 1382121) has the molecular formula C24H17ClFN3O and a molecular weight of 417.87 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID1382121
Molecular FormulaC24H17ClFN3O
Molecular Weight417.87 g/mol
Exact Mass417.10
IUPAC Name(4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2)N(c2ccc(F)cc2)C3=O)cc1
InChIInChI=1S/C24H17ClFN3O/c1-14-2-4-15(5-3-14)21-20-22(28-27-21)24(30)29(19-12-10-18(26)11-13-19)23(20)16-6-8-17(25)9-7-16/h2-13,23H,1H3,(H,27,28)/t23-/m0/s1
InChIKeyONXGPYABGOTYPQ-QHCPKHFHSA-N
XLogP5.93
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-5-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4639162
3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4917451
(4S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 92660924
4-(4-fluorophenyl)-3,5-bis(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045326
(4S)-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 7464452
4-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56588810
(4S)-5-(4-fluorophenyl)-4-(2-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1279451
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-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856670
(4R)-3-(4-bromophenyl)-4-(2-fluorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467422
4-(4-fluorophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856821
1-(4-chlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774338

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 1382121) is (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2)N(c2ccc(F)cc2)C3=O)cc1.
What is the InChIKey of (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ONXGPYABGOTYPQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H17ClFN3O/c1-14-2-4-15(5-3-14)21-20-22(28-27-21)24(30)29(19-12-10-18(26)11-13-19)23(20)16-6-8-17(25)9-7-16/h2-13,23H,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 417.87 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 1382121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).