acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone

C24H29ClN6O2S — CID 145315973

About acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone

acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (PubChem CID 145315973) has the molecular formula C24H29ClN6O2S and a molecular weight of 501.06 g/mol. Its IUPAC name is acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
• PubChem CID: 145315973
• Molecular Formula: C24H29ClN6O2S
• Molecular Weight: 501.06 g/mol
• Exact Mass: 500.18
• IUPAC Name: acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
• SMILES: CC=O.CN(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(-c5nccs5)cc4Cl)CC3C2)c1
• InChI: InChI=1S/C22H25ClN6OS.C2H4O/c1-26(2)19-8-25-29(14-19)22(30)28-12-17-10-27(11-18(17)13-28)9-16-4-3-15(7-20(16)23)21-24-5-6-31-21;1-2-3/h3-8,14,17-18H,9-13H2,1-2H3;2H,1H3
• InChIKey: WXGMQVCPPDJKNC-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 74.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.06
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?

The IUPAC name of acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (CID 145315973) is acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone.

What is the SMILES notation for acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?

The canonical SMILES for acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone is CC=O.CN(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(-c5nccs5)cc4Cl)CC3C2)c1.

What is the InChIKey of acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?

The InChIKey is WXGMQVCPPDJKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6OS.C2H4O/c1-26(2)19-8-25-29(14-19)22(30)28-12-17-10-27(11-18(17)13-28)9-16-4-3-15(7-20(16)23)21-24-5-6-31-21;1-2-3/h3-8,14,17-18H,9-13H2,1-2H3;2H,1H3.

What are the key properties of acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone?

acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone has a molecular weight of 501.06 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;[2-[[2-chloro-4-(1,3-thiazol-2-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 145315973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).