N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide

C21H23N3O4 — CID 136801498

IUPACN-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide
SMILESCCOc1cc(-c2cc(-c3ccc(NC(C)=O)cc3)nn2CCO)ccc1O
InChIInChI=1S/C21H23N3O4/c1-3-28-21-12-16(6-9-20(21)27)19-13-18(23-24(19)10-11-25)15-4-7-17(8-5-15)22-14(2)26/h4-9,12-13,25,27H,3,10-11H2,1-2H3,(H,22,26)
InChIKeyBLEDABAIUUZKJF-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.27
Rot. Bonds7

About N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide

N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide (PubChem CID 136801498) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide
PubChem CID136801498
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide
SMILESCCOc1cc(-c2cc(-c3ccc(NC(C)=O)cc3)nn2CCO)ccc1O
InChIInChI=1S/C21H23N3O4/c1-3-28-21-12-16(6-9-20(21)27)19-13-18(23-24(19)10-11-25)15-4-7-17(8-5-15)22-14(2)26/h4-9,12-13,25,27H,3,10-11H2,1-2H3,(H,22,26)
InChIKeyBLEDABAIUUZKJF-UHFFFAOYSA-N
XLogP3.27
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide (CID 136801498) is N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide is CCOc1cc(-c2cc(-c3ccc(NC(C)=O)cc3)nn2CCO)ccc1O.
What is the InChIKey of N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide?
The InChIKey is BLEDABAIUUZKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-28-21-12-16(6-9-20(21)27)19-13-18(23-24(19)10-11-25)15-4-7-17(8-5-15)22-14(2)26/h4-9,12-13,25,27H,3,10-11H2,1-2H3,(H,22,26).
What are the key properties of N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide?
N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide has a molecular weight of 381.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)pyrazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 136801498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).