N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine

C17H12ClN5 — CID 170450423

IUPACN-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(-c4ccn[nH]4)ccc23)cn1
InChIInChI=1S/C17H12ClN5/c18-16-4-2-13(10-20-16)22-17-14-3-1-12(15-6-8-21-23-15)9-11(14)5-7-19-17/h1-10H,(H,19,22)(H,21,23)
InChIKeyXQNCASOTBNJHNZ-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.42
Rot. Bonds3

About N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine (PubChem CID 170450423) has the molecular formula C17H12ClN5 and a molecular weight of 321.77 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine
PubChem CID170450423
Molecular FormulaC17H12ClN5
Molecular Weight321.77 g/mol
Exact Mass321.08
IUPAC NameN-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(-c4ccn[nH]4)ccc23)cn1
InChIInChI=1S/C17H12ClN5/c18-16-4-2-13(10-20-16)22-17-14-3-1-12(15-6-8-21-23-15)9-11(14)5-7-19-17/h1-10H,(H,19,22)(H,21,23)
InChIKeyXQNCASOTBNJHNZ-UHFFFAOYSA-N
XLogP4.42
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-3-pyridinyl)-6-methylisoquinolin-1-amine
CID 170435794
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
CID 170450422
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872
6-chloro-N-(2-chloropyrimidin-5-yl)isoquinolin-1-amine
CID 171404424

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine (CID 170450423) is N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine is Clc1ccc(Nc2nccc3cc(-c4ccn[nH]4)ccc23)cn1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine?
The InChIKey is XQNCASOTBNJHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5/c18-16-4-2-13(10-20-16)22-17-14-3-1-12(15-6-8-21-23-15)9-11(14)5-7-19-17/h1-10H,(H,19,22)(H,21,23).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine has a molecular weight of 321.77 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine is sourced from PubChem (CID 170450423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).