4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C35H30BrClN4O4 — CID 50886074

About 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 50886074) has the molecular formula C35H30BrClN4O4 and a molecular weight of 686.01 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• PubChem CID: 50886074
• Molecular Formula: C35H30BrClN4O4
• Molecular Weight: 686.01 g/mol
• Exact Mass: 684.11
• IUPAC Name: 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• SMILES: COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C35H30BrClN4O4/c1-21-30(34(42)40(38-21)25-13-6-4-7-14-25)32(31-22(2)39-41(35(31)43)26-15-8-5-9-16-26)24-18-27(36)33(29(19-24)44-3)45-20-23-12-10-11-17-28(23)37/h4-19,32,38-39H,20H2,1-3H3
• InChIKey: RBQNJLPSQBGZJF-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 94.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.01
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The IUPAC name of 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 50886074) is 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The InChIKey is RBQNJLPSQBGZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BrClN4O4/c1-21-30(34(42)40(38-21)25-13-6-4-7-14-25)32(31-22(2)39-41(35(31)43)26-15-8-5-9-16-26)24-18-27(36)33(29(19-24)44-3)45-20-23-12-10-11-17-28(23)37/h4-19,32,38-39H,20H2,1-3H3.

What are the key properties of 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 686.01 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 50886074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).