1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol

C21H23N3O2 — CID 90335344

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(-c2ccn[nH]2)cc1)CN1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O2/c25-19(14-24-12-10-16-3-1-2-4-18(16)13-24)15-26-20-7-5-17(6-8-20)21-9-11-22-23-21/h1-9,11,19,25H,10,12-15H2,(H,22,23)
InChIKeyCCZMFXUCJXFDFE-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.87
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol (PubChem CID 90335344) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol
PubChem CID90335344
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(-c2ccn[nH]2)cc1)CN1CCc2ccccc2C1
InChIInChI=1S/C21H23N3O2/c25-19(14-24-12-10-16-3-1-2-4-18(16)13-24)15-26-20-7-5-17(6-8-20)21-9-11-22-23-21/h1-9,11,19,25H,10,12-15H2,(H,22,23)
InChIKeyCCZMFXUCJXFDFE-UHFFFAOYSA-N
XLogP2.87
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol (CID 90335344) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol is OC(COc1ccc(-c2ccn[nH]2)cc1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol?
The InChIKey is CCZMFXUCJXFDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-19(14-24-12-10-16-3-1-2-4-18(16)13-24)15-26-20-7-5-17(6-8-20)21-9-11-22-23-21/h1-9,11,19,25H,10,12-15H2,(H,22,23).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol has a molecular weight of 349.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1H-pyrazol-5-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 90335344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).