1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone

C18H15F2N3O — CID 149486179

IUPAC1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CC(F)(F)C1
InChIInChI=1S/C18H15F2N3O/c19-18(20)6-14(7-18)17(24)5-16-4-13-3-11(15-9-22-23-10-15)1-2-12(13)8-21-16/h1-4,8-10,14H,5-7H2,(H,22,23)
InChIKeyZEFACJGAIKQSRE-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.78
Rot. Bonds4

About 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone

1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 149486179) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID149486179
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CC(F)(F)C1
InChIInChI=1S/C18H15F2N3O/c19-18(20)6-14(7-18)17(24)5-16-4-13-3-11(15-9-22-23-10-15)1-2-12(13)8-21-16/h1-4,8-10,14H,5-7H2,(H,22,23)
InChIKeyZEFACJGAIKQSRE-UHFFFAOYSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 149486179) is 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone is O=C(Cc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is ZEFACJGAIKQSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O/c19-18(20)6-14(7-18)17(24)5-16-4-13-3-11(15-9-22-23-10-15)1-2-12(13)8-21-16/h1-4,8-10,14H,5-7H2,(H,22,23).
What are the key properties of 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 327.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 149486179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).