(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C17H20FN3O — CID 97254248

IUPAC(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1[C@@H](C)Cc2cc(F)ccc2[C@@H]1C
InChIInChI=1S/C17H20FN3O/c1-10-7-13-8-14(18)5-6-15(13)12(3)21(10)17(22)16-9-20(4)19-11(16)2/h5-6,8-10,12H,7H2,1-4H3/t10-,12-/m0/s1
InChIKeyWFTSTAPAOCKVST-JQWIXIFHSA-N
MW301.37 g/mol
LogP3.02
Rot. Bonds1

About (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 97254248) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID97254248
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1[C@@H](C)Cc2cc(F)ccc2[C@@H]1C
InChIInChI=1S/C17H20FN3O/c1-10-7-13-8-14(18)5-6-15(13)12(3)21(10)17(22)16-9-20(4)19-11(16)2/h5-6,8-10,12H,7H2,1-4H3/t10-,12-/m0/s1
InChIKeyWFTSTAPAOCKVST-JQWIXIFHSA-N
XLogP3.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 97254248) is (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1nn(C)cc1C(=O)N1[C@@H](C)Cc2cc(F)ccc2[C@@H]1C.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is WFTSTAPAOCKVST-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-10-7-13-8-14(18)5-6-15(13)12(3)21(10)17(22)16-9-20(4)19-11(16)2/h5-6,8-10,12H,7H2,1-4H3/t10-,12-/m0/s1.
What are the key properties of (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 301.37 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 97254248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).