2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

C26H29ClFN5O5 — CID 123309226

About 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (PubChem CID 123309226) has the molecular formula C26H29ClFN5O5 and a molecular weight of 546.00 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
• PubChem CID: 123309226
• Molecular Formula: C26H29ClFN5O5
• Molecular Weight: 546.00 g/mol
• Exact Mass: 545.18
• IUPAC Name: 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
• SMILES: CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OCCN(C)C)[nH]n1
• InChI: InChI=1S/C26H29ClFN5O5/c1-16(34)22-13-23(30-29-22)25(36)31-33(15-24(35)26(37)38-11-10-32(2)3)14-17-4-6-18(7-5-17)20-12-19(27)8-9-21(20)28/h4-9,12-13,24,35H,10-11,14-15H2,1-3H3,(H,29,30)(H,31,36)
• InChIKey: XEBNGORVWSXWGO-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 127.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.00
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?

The IUPAC name of 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (CID 123309226) is 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.

What is the SMILES notation for 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?

The canonical SMILES for 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)OCCN(C)C)[nH]n1.

What is the InChIKey of 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?

The InChIKey is XEBNGORVWSXWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O5/c1-16(34)22-13-23(30-29-22)25(36)31-33(15-24(35)26(37)38-11-10-32(2)3)14-17-4-6-18(7-5-17)20-12-19(27)8-9-21(20)28/h4-9,12-13,24,35H,10-11,14-15H2,1-3H3,(H,29,30)(H,31,36).

What are the key properties of 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?

2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate has a molecular weight of 546.00 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 123309226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).