4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde

C37H33Cl2N5O — CID 157337697

About 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde

4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde (PubChem CID 157337697) has the molecular formula C37H33Cl2N5O and a molecular weight of 634.61 g/mol. Its IUPAC name is 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde.

Molecular Properties

• Compound Name: 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde
• PubChem CID: 157337697
• Molecular Formula: C37H33Cl2N5O
• Molecular Weight: 634.61 g/mol
• Exact Mass: 633.21
• IUPAC Name: 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde
• SMILES: Clc1ccc(C(CN2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1.O=CC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
• InChI: InChI=1S/C20H20ClN3.C17H13ClN2O/c21-19-8-6-17(7-9-19)20(14-24-10-1-11-24)16-4-2-15(3-5-16)18-12-22-23-13-18;18-16-7-5-14(6-8-16)17(11-21)13-3-1-12(2-4-13)15-9-19-20-10-15/h2-9,12-13,20H,1,10-11,14H2,(H,22,23);1-11,17H,(H,19,20)
• InChIKey: BGAKVTKTNBGEON-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.61
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde?

The IUPAC name of 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde (CID 157337697) is 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde.

What is the SMILES notation for 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde?

The canonical SMILES for 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde is Clc1ccc(C(CN2CCC2)c2ccc(-c3cn[nH]c3)cc2)cc1.O=CC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1.

What is the InChIKey of 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde?

The InChIKey is BGAKVTKTNBGEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3.C17H13ClN2O/c21-19-8-6-17(7-9-19)20(14-24-10-1-11-24)16-4-2-15(3-5-16)18-12-22-23-13-18;18-16-7-5-14(6-8-16)17(11-21)13-3-1-12(2-4-13)15-9-19-20-10-15/h2-9,12-13,20H,1,10-11,14H2,(H,22,23);1-11,17H,(H,19,20).

What are the key properties of 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde?

4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde has a molecular weight of 634.61 g/mol, XLogP of 8.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]phenyl]-1H-pyrazole;2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]acetaldehyde is sourced from PubChem (CID 157337697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).