[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone

C18H23N3O2 — CID 99822666

IUPAC[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2CCc3ccccc3[C@@H]2CO)cn1
InChIInChI=1S/C18H23N3O2/c1-13(2)10-20-11-15(9-19-20)18(23)21-8-7-14-5-3-4-6-16(14)17(21)12-22/h3-6,9,11,13,17,22H,7-8,10,12H2,1-2H3/t17-/m0/s1
InChIKeyASCAWNUPBPXQNN-KRWDZBQOSA-N
MW313.40 g/mol
LogP2.27
Rot. Bonds4

About [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone

[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone (PubChem CID 99822666) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
PubChem CID99822666
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone
SMILESCC(C)Cn1cc(C(=O)N2CCc3ccccc3[C@@H]2CO)cn1
InChIInChI=1S/C18H23N3O2/c1-13(2)10-20-11-15(9-19-20)18(23)21-8-7-14-5-3-4-6-16(14)17(21)12-22/h3-6,9,11,13,17,22H,7-8,10,12H2,1-2H3/t17-/m0/s1
InChIKeyASCAWNUPBPXQNN-KRWDZBQOSA-N
XLogP2.27
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone with MolForge

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Related Compounds

(1S)-1-(hydroxymethyl)-N-(1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97085974
1-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 86798437
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 99822714
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 91649017
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyl-5-propan-2-ylfuran-3-yl)methanone
CID 126809233
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-6-yl)methanone
CID 86816395
(1S)-1-(hydroxymethyl)-N-[(2R)-1-methylsulfanylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97227659
[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 138024837
(4-methylpiperazin-1-yl)-[1-[1-(2-methylpropyl)pyrazole-4-carbonyl]pyrrolidin-2-yl]methanone
CID 86786556
[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methyloxolan-3-yl)methanone
CID 86798420
[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,3R)-2-methyloxolan-3-yl]methanone
CID 124868519

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone?
The IUPAC name of [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone (CID 99822666) is [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone is CC(C)Cn1cc(C(=O)N2CCc3ccccc3[C@@H]2CO)cn1.
What is the InChIKey of [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone?
The InChIKey is ASCAWNUPBPXQNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13(2)10-20-11-15(9-19-20)18(23)21-8-7-14-5-3-4-6-16(14)17(21)12-22/h3-6,9,11,13,17,22H,7-8,10,12H2,1-2H3/t17-/m0/s1.
What are the key properties of [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone?
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2-methylpropyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 99822666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).