1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one

C18H21N3O — CID 121198275

IUPAC1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1Cc2ccccc2C(c2cnn(C)c2)C1
InChIInChI=1S/C18H21N3O/c1-3-4-9-18(22)21-12-14-7-5-6-8-16(14)17(13-21)15-10-19-20(2)11-15/h3,5-8,10-11,17H,1,4,9,12-13H2,2H3
InChIKeyQLEPBACWSCHVNI-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.86
Rot. Bonds4

About 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one

1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one (PubChem CID 121198275) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
PubChem CID121198275
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1Cc2ccccc2C(c2cnn(C)c2)C1
InChIInChI=1S/C18H21N3O/c1-3-4-9-18(22)21-12-14-7-5-6-8-16(14)17(13-21)15-10-19-20(2)11-15/h3,5-8,10-11,17H,1,4,9,12-13H2,2H3
InChIKeyQLEPBACWSCHVNI-UHFFFAOYSA-N
XLogP2.86
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one (CID 121198275) is 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one is C=CCCC(=O)N1Cc2ccccc2C(c2cnn(C)c2)C1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one?
The InChIKey is QLEPBACWSCHVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-3-4-9-18(22)21-12-14-7-5-6-8-16(14)17(13-21)15-10-19-20(2)11-15/h3,5-8,10-11,17H,1,4,9,12-13H2,2H3.
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one?
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one has a molecular weight of 295.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one is sourced from PubChem (CID 121198275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).