5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole

C26H22Cl2N6O — CID 142672990

About 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole

5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole (PubChem CID 142672990) has the molecular formula C26H22Cl2N6O and a molecular weight of 505.41 g/mol. Its IUPAC name is 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole
• PubChem CID: 142672990
• Molecular Formula: C26H22Cl2N6O
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.12
• IUPAC Name: 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole
• SMILES: COc1ccc(-n2nc(C(Cc3nn[nH]n3)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C26H22Cl2N6O/c1-16-4-3-5-17(12-16)21(14-26-29-32-33-30-26)24-15-25(18-6-11-22(27)23(28)13-18)34(31-24)19-7-9-20(35-2)10-8-19/h3-13,15,21H,14H2,1-2H3,(H,29,30,32,33)
• InChIKey: IOKROJDDSYUTBA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole?

The IUPAC name of 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole (CID 142672990) is 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole.

What is the SMILES notation for 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole?

The canonical SMILES for 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole is COc1ccc(-n2nc(C(Cc3nn[nH]n3)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole?

The InChIKey is IOKROJDDSYUTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O/c1-16-4-3-5-17(12-16)21(14-26-29-32-33-30-26)24-15-25(18-6-11-22(27)23(28)13-18)34(31-24)19-7-9-20(35-2)10-8-19/h3-13,15,21H,14H2,1-2H3,(H,29,30,32,33).

What are the key properties of 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole?

5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole has a molecular weight of 505.41 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)ethyl]-2H-tetrazole is sourced from PubChem (CID 142672990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).