(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone

C15H17N3O2 — CID 75502186

IUPAC(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCOc1cccc2c1CCN(C(=O)c1cnn(C)c1)C2
InChIInChI=1S/C15H17N3O2/c1-17-9-12(8-16-17)15(19)18-7-6-13-11(10-18)4-3-5-14(13)20-2/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyISMJLGSGAOIQRY-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.63
Rot. Bonds2

About (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone

(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 75502186) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone
PubChem CID75502186
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCOc1cccc2c1CCN(C(=O)c1cnn(C)c1)C2
InChIInChI=1S/C15H17N3O2/c1-17-9-12(8-16-17)15(19)18-7-6-13-11(10-18)4-3-5-14(13)20-2/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyISMJLGSGAOIQRY-UHFFFAOYSA-N
XLogP1.63
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone (CID 75502186) is (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone is COc1cccc2c1CCN(C(=O)c1cnn(C)c1)C2.
What is the InChIKey of (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is ISMJLGSGAOIQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-17-9-12(8-16-17)15(19)18-7-6-13-11(10-18)4-3-5-14(13)20-2/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone?
(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone has a molecular weight of 271.32 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 75502186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).