5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one

C22H21FN6O — CID 163361020

IUPAC5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCN1CCN(c2ccc(-c3n[nH]c4cc(=O)n(-c5ccccc5F)nc34)cc2)CC1
InChIInChI=1S/C22H21FN6O/c1-27-10-12-28(13-11-27)16-8-6-15(7-9-16)21-22-18(24-25-21)14-20(30)29(26-22)19-5-3-2-4-17(19)23/h2-9,14,24H,10-13H2,1H3
InChIKeyMSDUJTHIPIAPTK-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.67
Rot. Bonds3

About 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one

5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 163361020) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID163361020
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCN1CCN(c2ccc(-c3n[nH]c4cc(=O)n(-c5ccccc5F)nc34)cc2)CC1
InChIInChI=1S/C22H21FN6O/c1-27-10-12-28(13-11-27)16-8-6-15(7-9-16)21-22-18(24-25-21)14-20(30)29(26-22)19-5-3-2-4-17(19)23/h2-9,14,24H,10-13H2,1H3
InChIKeyMSDUJTHIPIAPTK-UHFFFAOYSA-N
XLogP2.67
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 163361020) is 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is CN1CCN(c2ccc(-c3n[nH]c4cc(=O)n(-c5ccccc5F)nc34)cc2)CC1.
What is the InChIKey of 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is MSDUJTHIPIAPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-27-10-12-28(13-11-27)16-8-6-15(7-9-16)21-22-18(24-25-21)14-20(30)29(26-22)19-5-3-2-4-17(19)23/h2-9,14,24H,10-13H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 404.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 163361020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).