2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol

C19H19BrN2O4 — CID 136801461

IUPAC2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol
SMILESCCOc1cc(-c2cc(-c3ccc(O)c(OC)c3)n(C)n2)cc(Br)c1O
InChIInChI=1S/C19H19BrN2O4/c1-4-26-18-9-12(7-13(20)19(18)24)14-10-15(22(2)21-14)11-5-6-16(23)17(8-11)25-3/h5-10,23-24H,4H2,1-3H3
InChIKeyIIXIIGQBPLGULM-UHFFFAOYSA-N
MW419.28 g/mol
LogP4.34
Rot. Bonds5

About 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol

2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol (PubChem CID 136801461) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol
PubChem CID136801461
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol
SMILESCCOc1cc(-c2cc(-c3ccc(O)c(OC)c3)n(C)n2)cc(Br)c1O
InChIInChI=1S/C19H19BrN2O4/c1-4-26-18-9-12(7-13(20)19(18)24)14-10-15(22(2)21-14)11-5-6-16(23)17(8-11)25-3/h5-10,23-24H,4H2,1-3H3
InChIKeyIIXIIGQBPLGULM-UHFFFAOYSA-N
XLogP4.34
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol?
The IUPAC name of 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol (CID 136801461) is 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol.
What is the SMILES notation for 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol?
The canonical SMILES for 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol is CCOc1cc(-c2cc(-c3ccc(O)c(OC)c3)n(C)n2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol?
The InChIKey is IIXIIGQBPLGULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-4-26-18-9-12(7-13(20)19(18)24)14-10-15(22(2)21-14)11-5-6-16(23)17(8-11)25-3/h5-10,23-24H,4H2,1-3H3.
What are the key properties of 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol?
2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol has a molecular weight of 419.28 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol is sourced from PubChem (CID 136801461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).