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

C23H23FN6O — CID 163289177

IUPAC5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C23H23FN6O/c1-15-4-3-5-18(24)23(15)30-20(31)14-19-22(27-30)21(26-25-19)16-6-8-17(9-7-16)29-12-10-28(2)11-13-29/h3-9,14,25H,10-13H2,1-2H3
InChIKeyLIDWTHKZXGXGCV-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.98
Rot. Bonds3

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

5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 163289177) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID163289177
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C23H23FN6O/c1-15-4-3-5-18(24)23(15)30-20(31)14-19-22(27-30)21(26-25-19)16-6-8-17(9-7-16)29-12-10-28(2)11-13-29/h3-9,14,25H,10-13H2,1-2H3
InChIKeyLIDWTHKZXGXGCV-UHFFFAOYSA-N
XLogP2.98
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 163289177) is 5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1cccc(F)c1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O.
What is the InChIKey of 5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is LIDWTHKZXGXGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-15-4-3-5-18(24)23(15)30-20(31)14-19-22(27-30)21(26-25-19)16-6-8-17(9-7-16)29-12-10-28(2)11-13-29/h3-9,14,25H,10-13H2,1-2H3.
What are the key properties of 5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 418.48 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 163289177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).