1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline

C16H16ClN3O — CID 170435818

IUPAC1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline
SMILESCC(COc1ccc2c(Cl)nccc2c1)c1cnn(C)c1
InChIInChI=1S/C16H16ClN3O/c1-11(13-8-19-20(2)9-13)10-21-14-3-4-15-12(7-14)5-6-18-16(15)17/h3-9,11H,10H2,1-2H3
InChIKeyDXVZCQHFRJQDNN-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.80
Rot. Bonds4

About 1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline

1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline (PubChem CID 170435818) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline.

Molecular Properties

Compound Name1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline
PubChem CID170435818
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline
SMILESCC(COc1ccc2c(Cl)nccc2c1)c1cnn(C)c1
InChIInChI=1S/C16H16ClN3O/c1-11(13-8-19-20(2)9-13)10-21-14-3-4-15-12(7-14)5-6-18-16(15)17/h3-9,11H,10H2,1-2H3
InChIKeyDXVZCQHFRJQDNN-UHFFFAOYSA-N
XLogP3.80
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
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-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline?
The IUPAC name of 1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline (CID 170435818) is 1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline.
What is the SMILES notation for 1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline?
The canonical SMILES for 1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline is CC(COc1ccc2c(Cl)nccc2c1)c1cnn(C)c1.
What is the InChIKey of 1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline?
The InChIKey is DXVZCQHFRJQDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-11(13-8-19-20(2)9-13)10-21-14-3-4-15-12(7-14)5-6-18-16(15)17/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline?
1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline has a molecular weight of 301.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-[2-(1-methylpyrazol-4-yl)propoxy]isoquinoline is sourced from PubChem (CID 170435818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).