2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol

C20H30N4O — CID 110905596

IUPAC2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H30N4O/c1-16-20(17(2)24(22-16)12-13-25)14-21-9-5-10-23-11-8-18-6-3-4-7-19(18)15-23/h3-4,6-7,21,25H,5,8-15H2,1-2H3
InChIKeyBKVYYUYLTJBJDT-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.03
Rot. Bonds8

About 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol

2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol (PubChem CID 110905596) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
PubChem CID110905596
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H30N4O/c1-16-20(17(2)24(22-16)12-13-25)14-21-9-5-10-23-11-8-18-6-3-4-7-19(18)15-23/h3-4,6-7,21,25H,5,8-15H2,1-2H3
InChIKeyBKVYYUYLTJBJDT-UHFFFAOYSA-N
XLogP2.03
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-4-[(3-pyrazol-1-ylpropylamino)methyl]pyrazol-1-yl]ethanol
CID 110905622
2-[3,5-dimethyl-4-[(pentylamino)methyl]pyrazol-1-yl]ethanol
CID 110905500
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951166
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentan-1-amine
CID 62573872
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid
CID 122030158
2-[3,5-dimethyl-4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylamino]methyl]pyrazol-1-yl]ethanol
CID 110928986
2-[3,5-dimethyl-4-[[[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]methyl]pyrazol-1-yl]ethanol
CID 95733883
2-[3,5-dimethyl-4-[(thiophen-2-ylmethylamino)methyl]pyrazol-1-yl]ethanol
CID 110905525
1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one
CID 110910977
3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one
CID 111825017
2-[3,5-dimethyl-4-[[[(4S)-1-methyl-3,4-dihydro-2H-quinolin-4-yl]methylamino]methyl]pyrazol-1-yl]ethanol
CID 95582557
3-(4-methylpiperazin-1-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 28656946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol (CID 110905596) is 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol is Cc1nn(CCO)c(C)c1CNCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The InChIKey is BKVYYUYLTJBJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-16-20(17(2)24(22-16)12-13-25)14-21-9-5-10-23-11-8-18-6-3-4-7-19(18)15-23/h3-4,6-7,21,25H,5,8-15H2,1-2H3.
What are the key properties of 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol has a molecular weight of 342.49 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol is sourced from PubChem (CID 110905596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).