1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol

C15H14ClN3O — CID 118274571

IUPAC1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(-c2ccc3cnc(Cl)cc3c2)cn1
InChIInChI=1S/C15H14ClN3O/c1-10(20)8-19-9-14(7-18-19)11-2-3-12-6-17-15(16)5-13(12)4-11/h2-7,9-10,20H,8H2,1H3
InChIKeyHSURAPUZXMZCSW-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.13
Rot. Bonds3

About 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol

1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol (PubChem CID 118274571) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol
PubChem CID118274571
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1cc(-c2ccc3cnc(Cl)cc3c2)cn1
InChIInChI=1S/C15H14ClN3O/c1-10(20)8-19-9-14(7-18-19)11-2-3-12-6-17-15(16)5-13(12)4-11/h2-7,9-10,20H,8H2,1H3
InChIKeyHSURAPUZXMZCSW-UHFFFAOYSA-N
XLogP3.13
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol (CID 118274571) is 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol is CC(O)Cn1cc(-c2ccc3cnc(Cl)cc3c2)cn1.
What is the InChIKey of 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol?
The InChIKey is HSURAPUZXMZCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-10(20)8-19-9-14(7-18-19)11-2-3-12-6-17-15(16)5-13(12)4-11/h2-7,9-10,20H,8H2,1H3.
What are the key properties of 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol?
1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol has a molecular weight of 287.75 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloroisoquinolin-6-yl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 118274571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).