6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one

C20H16ClN3O2 — CID 164572492

IUPAC6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one
SMILESCC(c1cccc(O)c1)n1ccc2cc(-c3cn[nH]c3Cl)ccc2c1=O
InChIInChI=1S/C20H16ClN3O2/c1-12(13-3-2-4-16(25)10-13)24-8-7-15-9-14(5-6-17(15)20(24)26)18-11-22-23-19(18)21/h2-12,25H,1H3,(H,22,23)
InChIKeyUVYUORVYNYZIBZ-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.36
Rot. Bonds3

About 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one

6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one (PubChem CID 164572492) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one
PubChem CID164572492
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one
SMILESCC(c1cccc(O)c1)n1ccc2cc(-c3cn[nH]c3Cl)ccc2c1=O
InChIInChI=1S/C20H16ClN3O2/c1-12(13-3-2-4-16(25)10-13)24-8-7-15-9-14(5-6-17(15)20(24)26)18-11-22-23-19(18)21/h2-12,25H,1H3,(H,22,23)
InChIKeyUVYUORVYNYZIBZ-UHFFFAOYSA-N
XLogP4.36
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one?
The IUPAC name of 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one (CID 164572492) is 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one.
What is the SMILES notation for 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one?
The canonical SMILES for 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one is CC(c1cccc(O)c1)n1ccc2cc(-c3cn[nH]c3Cl)ccc2c1=O.
What is the InChIKey of 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one?
The InChIKey is UVYUORVYNYZIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-12(13-3-2-4-16(25)10-13)24-8-7-15-9-14(5-6-17(15)20(24)26)18-11-22-23-19(18)21/h2-12,25H,1H3,(H,22,23).
What are the key properties of 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one?
6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one has a molecular weight of 365.82 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one is sourced from PubChem (CID 164572492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).