N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine

C17H20N4 — CID 102803545

IUPACN-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine
SMILESCCNC(c1cn(C)nc1C)c1cccc2cnccc12
InChIInChI=1S/C17H20N4/c1-4-19-17(16-11-21(3)20-12(16)2)15-7-5-6-13-10-18-9-8-14(13)15/h5-11,17,19H,4H2,1-3H3
InChIKeyRKKZLJHIEUZECP-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.98
Rot. Bonds4

About N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine

N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine (PubChem CID 102803545) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine
PubChem CID102803545
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine
SMILESCCNC(c1cn(C)nc1C)c1cccc2cnccc12
InChIInChI=1S/C17H20N4/c1-4-19-17(16-11-21(3)20-12(16)2)15-7-5-6-13-10-18-9-8-14(13)15/h5-11,17,19H,4H2,1-3H3
InChIKeyRKKZLJHIEUZECP-UHFFFAOYSA-N
XLogP2.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 102803470
(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethanol
CID 83092262
N-[isoquinolin-5-yl(pyridazin-4-yl)methyl]ethanamine
CID 105143467
N-[(3-iodophenyl)-isoquinolin-5-ylmethyl]ethanamine
CID 115853165
N-[(1,5-dimethylpyrazol-4-yl)-isoquinolin-8-ylmethyl]ethanamine
CID 103136936
N-[2,3-dihydro-1-benzofuran-7-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102804629
N-[(1,3-dimethylpyrazol-4-yl)-thiophen-2-ylmethyl]ethanamine
CID 102803050
N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine
CID 102803011
N-[(1,3-dimethylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 102804517
N-[isoquinolin-4-yl-(2-methylphenyl)methyl]ethanamine
CID 63939788
N-[isoquinolin-5-yl(pyridin-4-yl)methyl]propan-1-amine
CID 62814161
N-[(1-methylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 43492495

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine (CID 102803545) is N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine is CCNC(c1cn(C)nc1C)c1cccc2cnccc12.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine?
The InChIKey is RKKZLJHIEUZECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-4-19-17(16-11-21(3)20-12(16)2)15-7-5-6-13-10-18-9-8-14(13)15/h5-11,17,19H,4H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine?
N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine has a molecular weight of 280.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethyl]ethanamine is sourced from PubChem (CID 102803545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).