5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol

C20H21ClN2O5 — CID 136801500

IUPAC5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol
SMILESCCOc1cc(-c2cc(-c3cc(OC)c(O)cc3Cl)nn2CCO)ccc1O
InChIInChI=1S/C20H21ClN2O5/c1-3-28-20-8-12(4-5-17(20)25)16-11-15(22-23(16)6-7-24)13-9-19(27-2)18(26)10-14(13)21/h4-5,8-11,24-26H,3,6-7H2,1-2H3
InChIKeyIVBJXMSZEXSMHL-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.68
Rot. Bonds7

About 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol

5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol (PubChem CID 136801500) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol
PubChem CID136801500
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol
SMILESCCOc1cc(-c2cc(-c3cc(OC)c(O)cc3Cl)nn2CCO)ccc1O
InChIInChI=1S/C20H21ClN2O5/c1-3-28-20-8-12(4-5-17(20)25)16-11-15(22-23(16)6-7-24)13-9-19(27-2)18(26)10-14(13)21/h4-5,8-11,24-26H,3,6-7H2,1-2H3
InChIKeyIVBJXMSZEXSMHL-UHFFFAOYSA-N
XLogP3.68
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol?
The IUPAC name of 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol (CID 136801500) is 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol.
What is the SMILES notation for 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol?
The canonical SMILES for 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol is CCOc1cc(-c2cc(-c3cc(OC)c(O)cc3Cl)nn2CCO)ccc1O.
What is the InChIKey of 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol?
The InChIKey is IVBJXMSZEXSMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-3-28-20-8-12(4-5-17(20)25)16-11-15(22-23(16)6-7-24)13-9-19(27-2)18(26)10-14(13)21/h4-5,8-11,24-26H,3,6-7H2,1-2H3.
What are the key properties of 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol?
5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol has a molecular weight of 404.85 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]-2-methoxyphenol is sourced from PubChem (CID 136801500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).