(1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H20FN3O — CID 86954632

IUPAC(1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H20FN3O/c1-15-20-11-19(22)8-7-17(20)9-10-25(15)21(26)18-12-23-24(14-18)13-16-5-3-2-4-6-16/h2-8,11-12,14-15H,9-10,13H2,1H3
InChIKeyZROCHVOWLBRSMZ-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.83
Rot. Bonds3

About (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 86954632) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID86954632
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name(1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H20FN3O/c1-15-20-11-19(22)8-7-17(20)9-10-25(15)21(26)18-12-23-24(14-18)13-16-5-3-2-4-6-16/h2-8,11-12,14-15H,9-10,13H2,1H3
InChIKeyZROCHVOWLBRSMZ-UHFFFAOYSA-N
XLogP3.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 86954632) is (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2cc(F)ccc2CCN1C(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ZROCHVOWLBRSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-15-20-11-19(22)8-7-17(20)9-10-25(15)21(26)18-12-23-24(14-18)13-16-5-3-2-4-6-16/h2-8,11-12,14-15H,9-10,13H2,1H3.
What are the key properties of (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 349.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 86954632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).