1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione

C34H30Cl2N2O3 — CID 158930843

About 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione

1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione (PubChem CID 158930843) has the molecular formula C34H30Cl2N2O3 and a molecular weight of 585.53 g/mol. Its IUPAC name is 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione.

Molecular Properties

• Compound Name: 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione
• PubChem CID: 158930843
• Molecular Formula: C34H30Cl2N2O3
• Molecular Weight: 585.53 g/mol
• Exact Mass: 584.16
• IUPAC Name: 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione
• SMILES: COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)CCCC(C)=O)cc3)ccc2c1
• InChI: InChI=1S/C34H30Cl2N2O3/c1-21(39)5-4-6-34(40)24-9-7-23(8-10-24)22(2)38-33(20-32(37-38)28-16-29(35)19-30(36)17-28)27-12-11-26-18-31(41-3)14-13-25(26)15-27/h7-20,22H,4-6H2,1-3H3
• InChIKey: CFOJAEOPIQPGEF-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione?

The IUPAC name of 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione (CID 158930843) is 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione.

What is the SMILES notation for 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione?

The canonical SMILES for 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione is COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)CCCC(C)=O)cc3)ccc2c1.

What is the InChIKey of 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione?

The InChIKey is CFOJAEOPIQPGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N2O3/c1-21(39)5-4-6-34(40)24-9-7-23(8-10-24)22(2)38-33(20-32(37-38)28-16-29(35)19-30(36)17-28)27-12-11-26-18-31(41-3)14-13-25(26)15-27/h7-20,22H,4-6H2,1-3H3.

What are the key properties of 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione?

1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione has a molecular weight of 585.53 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]hexane-1,5-dione is sourced from PubChem (CID 158930843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).