3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone

C20H19N3O — CID 29196139

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccnn1-c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H19N3O/c1-15-10-12-21-23(15)19-8-6-17(7-9-19)20(24)22-13-11-16-4-2-3-5-18(16)14-22/h2-10,12H,11,13-14H2,1H3
InChIKeyMMQDHTXFCJSYGH-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.38
Rot. Bonds2

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

3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 29196139) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
PubChem CID29196139
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccnn1-c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H19N3O/c1-15-10-12-21-23(15)19-8-6-17(7-9-19)20(24)22-13-11-16-4-2-3-5-18(16)14-22/h2-10,12H,11,13-14H2,1H3
InChIKeyMMQDHTXFCJSYGH-UHFFFAOYSA-N
XLogP3.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone (CID 29196139) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone is Cc1ccnn1-c1ccc(C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is MMQDHTXFCJSYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-15-10-12-21-23(15)19-8-6-17(7-9-19)20(24)22-13-11-16-4-2-3-5-18(16)14-22/h2-10,12H,11,13-14H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 317.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 29196139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).