2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde

C24H28ClN5O4S — CID 118960246

About 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde

2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde (PubChem CID 118960246) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde
• PubChem CID: 118960246
• Molecular Formula: C24H28ClN5O4S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.16
• IUPAC Name: 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde
• SMILES: CC(C)(C)C(=O)n1nc(-c2ccc(N3CCOCC3)c(=O)n2CC=O)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C24H28ClN5O4S/c1-24(2,3)23(33)30-21(26-15-16-4-7-20(25)35-16)14-17(27-30)18-5-6-19(22(32)29(18)8-11-31)28-9-12-34-13-10-28/h4-7,11,14,26H,8-10,12-13,15H2,1-3H3
• InChIKey: PEVBQMUSZDSBJG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde?

The IUPAC name of 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde (CID 118960246) is 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde.

What is the SMILES notation for 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde?

The canonical SMILES for 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde is CC(C)(C)C(=O)n1nc(-c2ccc(N3CCOCC3)c(=O)n2CC=O)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde?

The InChIKey is PEVBQMUSZDSBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c1-24(2,3)23(33)30-21(26-15-16-4-7-20(25)35-16)14-17(27-30)18-5-6-19(22(32)29(18)8-11-31)28-9-12-34-13-10-28/h4-7,11,14,26H,8-10,12-13,15H2,1-3H3.

What are the key properties of 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde?

2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde has a molecular weight of 518.04 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-2-oxo-1-pyridinyl]acetaldehyde is sourced from PubChem (CID 118960246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).