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

C28H34ClN5O3 — CID 145316084

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

acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (PubChem CID 145316084) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)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-[(3-chloro-5-phenylmethoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone
• PubChem CID: 145316084
• Molecular Formula: C28H34ClN5O3
• Molecular Weight: 524.07 g/mol
• Exact Mass: 523.24
• IUPAC Name: acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)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(Cc4cc(Cl)cc(OCc5ccccc5)c4)CC3C2)c1
• InChI: InChI=1S/C26H30ClN5O2.C2H4O/c1-29(2)24-11-28-32(17-24)26(33)31-15-21-13-30(14-22(21)16-31)12-20-8-23(27)10-25(9-20)34-18-19-6-4-3-5-7-19;1-2-3/h3-11,17,21-22H,12-16,18H2,1-2H3;2H,1H3
• InChIKey: SWWGSESKKZMUFT-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)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-[(3-chloro-5-phenylmethoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)pyrazol-1-yl]methanone (CID 145316084) is acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)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-[(3-chloro-5-phenylmethoxyphenyl)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-[(3-chloro-5-phenylmethoxyphenyl)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(Cc4cc(Cl)cc(OCc5ccccc5)c4)CC3C2)c1.

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

The InChIKey is SWWGSESKKZMUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2.C2H4O/c1-29(2)24-11-28-32(17-24)26(33)31-15-21-13-30(14-22(21)16-31)12-20-8-23(27)10-25(9-20)34-18-19-6-4-3-5-7-19;1-2-3/h3-11,17,21-22H,12-16,18H2,1-2H3;2H,1H3.

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

acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)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 524.07 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;[2-[(3-chloro-5-phenylmethoxyphenyl)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 145316084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).