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

C25H27FN6O — CID 163361013

IUPAC5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCC(C)c1cccc(F)c1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C25H27FN6O/c1-16(2)19-5-4-6-20(26)25(19)32-22(33)15-21-24(29-32)23(28-27-21)17-7-9-18(10-8-17)31-13-11-30(3)12-14-31/h4-10,15-16,27H,11-14H2,1-3H3
InChIKeyBJYDPFGMLSMTFH-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.79
Rot. Bonds4

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

5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 163361013) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID163361013
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCC(C)c1cccc(F)c1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C25H27FN6O/c1-16(2)19-5-4-6-20(26)25(19)32-22(33)15-21-24(29-32)23(28-27-21)17-7-9-18(10-8-17)31-13-11-30(3)12-14-31/h4-10,15-16,27H,11-14H2,1-3H3
InChIKeyBJYDPFGMLSMTFH-UHFFFAOYSA-N
XLogP3.79
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.79
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-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 163361013) is 5-(2-fluoro-6-propan-2-ylphenyl)-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-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is CC(C)c1cccc(F)c1-n1nc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O.
What is the InChIKey of 5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is BJYDPFGMLSMTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-16(2)19-5-4-6-20(26)25(19)32-22(33)15-21-24(29-32)23(28-27-21)17-7-9-18(10-8-17)31-13-11-30(3)12-14-31/h4-10,15-16,27H,11-14H2,1-3H3.
What are the key properties of 5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 446.53 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-propan-2-ylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 163361013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).