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

C23H26N4O3 — CID 90335213

IUPACN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N4O3/c1-26-22(9-11-24-26)23(29)25-19-7-4-8-21(13-19)30-16-20(28)15-27-12-10-17-5-2-3-6-18(17)14-27/h2-9,11,13,20,28H,10,12,14-16H2,1H3,(H,25,29)
InChIKeyUWDXEDGIXVDVLJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.47
Rot. Bonds7

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

N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide (PubChem CID 90335213) 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]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide
PubChem CID90335213
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N4O3/c1-26-22(9-11-24-26)23(29)25-19-7-4-8-21(13-19)30-16-20(28)15-27-12-10-17-5-2-3-6-18(17)14-27/h2-9,11,13,20,28H,10,12,14-16H2,1H3,(H,25,29)
InChIKeyUWDXEDGIXVDVLJ-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]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide (CID 90335213) is N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)Nc1cccc(OCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is UWDXEDGIXVDVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-26-22(9-11-24-26)23(29)25-19-7-4-8-21(13-19)30-16-20(28)15-27-12-10-17-5-2-3-6-18(17)14-27/h2-9,11,13,20,28H,10,12,14-16H2,1H3,(H,25,29).
What are the key properties of N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methylpyrazole-3-carboxamide?
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-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]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 90335213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).