(4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H17BrClN3O — CID 51467413

IUPAC(4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C24H17BrClN3O/c1-14-6-12-17(13-7-14)29-23(18-4-2-3-5-19(18)26)20-21(27-28-22(20)24(29)30)15-8-10-16(25)11-9-15/h2-13,23H,1H3,(H,27,28)/t23-/m1/s1
InChIKeyPMIDRWNGQCDSLC-HSZRJFAPSA-N
MW478.78 g/mol
LogP6.55
Rot. Bonds3

About (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 51467413) has the molecular formula C24H17BrClN3O and a molecular weight of 478.78 g/mol. Its IUPAC name is (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID51467413
Molecular FormulaC24H17BrClN3O
Molecular Weight478.78 g/mol
Exact Mass477.02
IUPAC Name(4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C24H17BrClN3O/c1-14-6-12-17(13-7-14)29-23(18-4-2-3-5-19(18)26)20-21(27-28-22(20)24(29)30)15-8-10-16(25)11-9-15/h2-13,23H,1H3,(H,27,28)/t23-/m1/s1
InChIKeyPMIDRWNGQCDSLC-HSZRJFAPSA-N
XLogP6.55
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-chlorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 51436112
(4S)-5-(4-bromophenyl)-4-(2-methoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467342
4-(4-chlorophenyl)-5-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4639162
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4775382
(4S)-5-(4-fluorophenyl)-4-(2-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1279451
4-(2-chlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855529
(4R)-4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40994923
(4S)-5-(4-bromophenyl)-4-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51467358
3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4917451
(4S)-4-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 1382121
ethyl 4-[(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoate
CID 51467444

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 51467413) is (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Br)cc4)c3[C@H]2c2ccccc2Cl)cc1.
What is the InChIKey of (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is PMIDRWNGQCDSLC-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H17BrClN3O/c1-14-6-12-17(13-7-14)29-23(18-4-2-3-5-19(18)26)20-21(27-28-22(20)24(29)30)15-8-10-16(25)11-9-15/h2-13,23H,1H3,(H,27,28)/t23-/m1/s1.
What are the key properties of (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 478.78 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-bromophenyl)-4-(2-chlorophenyl)-5-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 51467413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).