1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline

C13H10ClN3O — CID 170450683

IUPAC1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline
SMILESClc1nccc2cc(OCc3ccn[nH]3)ccc12
InChIInChI=1S/C13H10ClN3O/c14-13-12-2-1-11(7-9(12)3-5-15-13)18-8-10-4-6-16-17-10/h1-7H,8H2,(H,16,17)
InChIKeyGEVGNNDCIIVZPT-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.19
Rot. Bonds3

About 1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline

1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline (PubChem CID 170450683) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline.

Molecular Properties

Compound Name1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline
PubChem CID170450683
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline
SMILESClc1nccc2cc(OCc3ccn[nH]3)ccc12
InChIInChI=1S/C13H10ClN3O/c14-13-12-2-1-11(7-9(12)3-5-15-13)18-8-10-4-6-16-17-10/h1-7H,8H2,(H,16,17)
InChIKeyGEVGNNDCIIVZPT-UHFFFAOYSA-N
XLogP3.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1H-pyrazol-5-ylmethoxy)isoquinoline?
The IUPAC name of 1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline (CID 170450683) is 1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline.
What is the SMILES notation for 1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline?
The canonical SMILES for 1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline is Clc1nccc2cc(OCc3ccn[nH]3)ccc12.
What is the InChIKey of 1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline?
The InChIKey is GEVGNNDCIIVZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c14-13-12-2-1-11(7-9(12)3-5-15-13)18-8-10-4-6-16-17-10/h1-7H,8H2,(H,16,17).
What are the key properties of 1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline?
1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline has a molecular weight of 259.70 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-(1H-pyrazol-5-ylmethoxy)isoquinoline is sourced from PubChem (CID 170450683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).