[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

C27H23N5OS — CID 90502265

IUPAC[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2csc(-c4ccccc4)n2)C3)cc1C
InChIInChI=1S/C27H23N5OS/c1-18-10-11-21(14-19(18)2)32-26(30-12-6-7-13-30)22-15-31(16-23(22)29-32)27(33)24-17-34-25(28-24)20-8-4-3-5-9-20/h3-14,17H,15-16H2,1-2H3
InChIKeyXWYLWLWIANYHFB-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.56
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 90502265) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID90502265
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC Name[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2csc(-c4ccccc4)n2)C3)cc1C
InChIInChI=1S/C27H23N5OS/c1-18-10-11-21(14-19(18)2)32-26(30-12-6-7-13-30)22-15-31(16-23(22)29-32)27(33)24-17-34-25(28-24)20-8-4-3-5-9-20/h3-14,17H,15-16H2,1-2H3
InChIKeyXWYLWLWIANYHFB-UHFFFAOYSA-N
XLogP5.56
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90502396
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-nitrophenyl)methanone
CID 90502366
1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone
CID 90502390
[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-pyrazin-2-ylmethanone
CID 90501607
[2-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]phenyl]-phenylmethanone
CID 90501447
(3-methylphenyl)-[4-(2-phenyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 55564448
(2-chlorophenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501729
(3,4-difluorophenyl)-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 56724291
[4-(3-methylphenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 27049058
(4-fluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501940
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (CID 90502265) is [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)c2csc(-c4ccccc4)n2)C3)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is XWYLWLWIANYHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-18-10-11-21(14-19(18)2)32-26(30-12-6-7-13-30)22-15-31(16-23(22)29-32)27(33)24-17-34-25(28-24)20-8-4-3-5-9-20/h3-14,17H,15-16H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 465.58 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 90502265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).