5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one

C23H22FN5O2 — CID 167062470

IUPAC5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc4c(c3)CN(CCO)CC4)n[nH]c2cc1=O
InChIInChI=1S/C23H22FN5O2/c1-14-3-2-4-18(24)23(14)29-20(31)12-19-22(27-29)21(26-25-19)16-6-5-15-7-8-28(9-10-30)13-17(15)11-16/h2-6,11-12,25,30H,7-10,13H2,1H3
InChIKeyIUEPXSDMKBPXMO-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.57
Rot. Bonds4

About 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one

5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062470) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062470
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc4c(c3)CN(CCO)CC4)n[nH]c2cc1=O
InChIInChI=1S/C23H22FN5O2/c1-14-3-2-4-18(24)23(14)29-20(31)12-19-22(27-29)21(26-25-19)16-6-5-15-7-8-28(9-10-30)13-17(15)11-16/h2-6,11-12,25,30H,7-10,13H2,1H3
InChIKeyIUEPXSDMKBPXMO-UHFFFAOYSA-N
XLogP2.57
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 167062470) is 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1cccc(F)c1-n1nc2c(-c3ccc4c(c3)CN(CCO)CC4)n[nH]c2cc1=O.
What is the InChIKey of 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is IUEPXSDMKBPXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-3-2-4-18(24)23(14)29-20(31)12-19-22(27-29)21(26-25-19)16-6-5-15-7-8-28(9-10-30)13-17(15)11-16/h2-6,11-12,25,30H,7-10,13H2,1H3.
What are the key properties of 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 419.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methylphenyl)-3-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).