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

C30H29BrN4O4 — CID 3512369

IUPAC4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C30H29BrN4O4/c1-5-39-28-23(31)16-20(17-24(28)38-4)27(25-18(2)32-34(29(25)36)21-12-8-6-9-13-21)26-19(3)33-35(30(26)37)22-14-10-7-11-15-22/h6-17,27,32-33H,5H2,1-4H3
InChIKeyVVVDWNONJJSNRH-UHFFFAOYSA-N
MW589.49 g/mol
LogP5.61
Rot. Bonds8

About 4-[(3-bromo-4-ethoxy-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-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 3512369) has the molecular formula C30H29BrN4O4 and a molecular weight of 589.49 g/mol. Its IUPAC name is 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID3512369
Molecular FormulaC30H29BrN4O4
Molecular Weight589.49 g/mol
Exact Mass588.14
IUPAC Name4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C30H29BrN4O4/c1-5-39-28-23(31)16-20(17-24(28)38-4)27(25-18(2)32-34(29(25)36)21-12-8-6-9-13-21)26-19(3)33-35(30(26)37)22-14-10-7-11-15-22/h6-17,27,32-33H,5H2,1-4H3
InChIKeyVVVDWNONJJSNRH-UHFFFAOYSA-N
XLogP5.61
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-ethoxy-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-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 3512369) is 4-[(3-bromo-4-ethoxy-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-ethoxy-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-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is CCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC.
What is the InChIKey of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is VVVDWNONJJSNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O4/c1-5-39-28-23(31)16-20(17-24(28)38-4)27(25-18(2)32-34(29(25)36)21-12-8-6-9-13-21)26-19(3)33-35(30(26)37)22-14-10-7-11-15-22/h6-17,27,32-33H,5H2,1-4H3.
What are the key properties of 4-[(3-bromo-4-ethoxy-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-ethoxy-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 589.49 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-ethoxy-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 3512369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).