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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Related Compounds

4-[1-(2-hydroxyethyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazol-5-yl]-2-methoxyphenol
CID 136801480
N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide
CID 136801498
2-bromo-6-ethoxy-4-[5-(4-hydroxy-3-methoxyphenyl)-1-methylpyrazol-3-yl]phenol
CID 136801461
2,5-dichloro-4-(3,4-diethoxyphenyl)phenol
CID 107663304
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
CID 163327411
2-[3,5-bis(4-octoxyphenyl)pyrazol-1-yl]ethanol
CID 102581255
2-[5-amino-3-(2-ethoxyphenyl)pyrazol-1-yl]ethanol
CID 43348917
4-[6-[(3,4-dichlorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]-2-methoxyphenol
CID 135900201
4-[[[5-(3-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-methoxyphenol
CID 3566909
4-[3-(3-hydroxyphenyl)-1-methylpyrazol-5-yl]-2-methoxyphenol
CID 136801462
5-amino-3-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 68707523
1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 19586555

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).