2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine

C13H15ClN4O2S — CID 106313873

IUPAC2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C13H15ClN4O2S/c1-17-13(12(14)7-16-17)21(19,20)18-5-4-9-2-3-11(15)6-10(9)8-18/h2-3,6-7H,4-5,8,15H2,1H3
InChIKeyOZVOQBBSWUJPGF-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.40
Rot. Bonds2

About 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine

2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 106313873) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound Name2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID106313873
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCn1ncc(Cl)c1S(=O)(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C13H15ClN4O2S/c1-17-13(12(14)7-16-17)21(19,20)18-5-4-9-2-3-11(15)6-10(9)8-18/h2-3,6-7H,4-5,8,15H2,1H3
InChIKeyOZVOQBBSWUJPGF-UHFFFAOYSA-N
XLogP1.40
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.40
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 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine (CID 106313873) is 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine is Cn1ncc(Cl)c1S(=O)(=O)N1CCc2ccc(N)cc2C1.
What is the InChIKey of 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is OZVOQBBSWUJPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-17-13(12(14)7-16-17)21(19,20)18-5-4-9-2-3-11(15)6-10(9)8-18/h2-3,6-7H,4-5,8,15H2,1H3.
What are the key properties of 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine?
2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 326.81 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-methylpyrazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 106313873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).