N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide

C23H26N4O3 — CID 90335215

IUPACN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(OCC(O)CN3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C23H26N4O3/c1-26-11-10-22(25-26)23(29)24-19-7-4-8-21(13-19)30-16-20(28)15-27-12-9-17-5-2-3-6-18(17)14-27/h2-8,10-11,13,20,28H,9,12,14-16H2,1H3,(H,24,29)
InChIKeyOJTORCHWEVNHNC-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.47
Rot. Bonds7

About N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide

N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 90335215) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID90335215
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(OCC(O)CN3CCc4ccccc4C3)c2)n1
InChIInChI=1S/C23H26N4O3/c1-26-11-10-22(25-26)23(29)24-19-7-4-8-21(13-19)30-16-20(28)15-27-12-9-17-5-2-3-6-18(17)14-27/h2-8,10-11,13,20,28H,9,12,14-16H2,1H3,(H,24,29)
InChIKeyOJTORCHWEVNHNC-UHFFFAOYSA-N
XLogP2.47
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide (CID 90335215) is N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2cccc(OCC(O)CN3CCc4ccccc4C3)c2)n1.
What is the InChIKey of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is OJTORCHWEVNHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-26-11-10-22(25-26)23(29)24-19-7-4-8-21(13-19)30-16-20(28)15-27-12-9-17-5-2-3-6-18(17)14-27/h2-8,10-11,13,20,28H,9,12,14-16H2,1H3,(H,24,29).
What are the key properties of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide?
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 90335215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).