5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine

C14H14N4S — CID 62409728

IUPAC5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine
SMILESCc1cc(Sc2ccc(N)c3cnccc23)n(C)n1
InChIInChI=1S/C14H14N4S/c1-9-7-14(18(2)17-9)19-13-4-3-12(15)11-8-16-6-5-10(11)13/h3-8H,15H2,1-2H3
InChIKeyRVDCTIOTCFWVLA-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.01
Rot. Bonds2

About 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine

5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine (PubChem CID 62409728) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine.

Molecular Properties

Compound Name5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine
PubChem CID62409728
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine
SMILESCc1cc(Sc2ccc(N)c3cnccc23)n(C)n1
InChIInChI=1S/C14H14N4S/c1-9-7-14(18(2)17-9)19-13-4-3-12(15)11-8-16-6-5-10(11)13/h3-8H,15H2,1-2H3
InChIKeyRVDCTIOTCFWVLA-UHFFFAOYSA-N
XLogP3.01
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine?
The IUPAC name of 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine (CID 62409728) is 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine.
What is the SMILES notation for 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine?
The canonical SMILES for 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine is Cc1cc(Sc2ccc(N)c3cnccc23)n(C)n1.
What is the InChIKey of 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine?
The InChIKey is RVDCTIOTCFWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-9-7-14(18(2)17-9)19-13-4-3-12(15)11-8-16-6-5-10(11)13/h3-8H,15H2,1-2H3.
What are the key properties of 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine?
5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine has a molecular weight of 270.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine is sourced from PubChem (CID 62409728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).