N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine

C16H18N4O — CID 81337691

IUPACN-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
SMILESCCNCc1cc2ccccc2c(Oc2cc(C)[nH]n2)n1
InChIInChI=1S/C16H18N4O/c1-3-17-10-13-9-12-6-4-5-7-14(12)16(18-13)21-15-8-11(2)19-20-15/h4-9,17H,3,10H2,1-2H3,(H,19,20)
InChIKeyOBTABBGEKYDXIK-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.17
Rot. Bonds5

About N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine

N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine (PubChem CID 81337691) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
PubChem CID81337691
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
SMILESCCNCc1cc2ccccc2c(Oc2cc(C)[nH]n2)n1
InChIInChI=1S/C16H18N4O/c1-3-17-10-13-9-12-6-4-5-7-14(12)16(18-13)21-15-8-11(2)19-20-15/h4-9,17H,3,10H2,1-2H3,(H,19,20)
InChIKeyOBTABBGEKYDXIK-UHFFFAOYSA-N
XLogP3.17
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine (CID 81337691) is N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine is CCNCc1cc2ccccc2c(Oc2cc(C)[nH]n2)n1.
What is the InChIKey of N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine?
The InChIKey is OBTABBGEKYDXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-17-10-13-9-12-6-4-5-7-14(12)16(18-13)21-15-8-11(2)19-20-15/h4-9,17H,3,10H2,1-2H3,(H,19,20).
What are the key properties of N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine?
N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine has a molecular weight of 282.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-3-yl]methyl]ethanamine is sourced from PubChem (CID 81337691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).