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

C24H23F3N6O — CID 167062282

IUPAC3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc(N4CCN(CC(F)F)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C24H23F3N6O/c1-15-3-2-4-18(25)24(15)33-21(34)13-19-23(30-33)22(29-28-19)16-5-7-17(8-6-16)32-11-9-31(10-12-32)14-20(26)27/h2-8,13,20,28H,9-12,14H2,1H3
InChIKeyYGODOZVCSKXACH-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.61
Rot. Bonds5

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

3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 167062282) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID167062282
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cccc(F)c1-n1nc2c(-c3ccc(N4CCN(CC(F)F)CC4)cc3)n[nH]c2cc1=O
InChIInChI=1S/C24H23F3N6O/c1-15-3-2-4-18(25)24(15)33-21(34)13-19-23(30-33)22(29-28-19)16-5-7-17(8-6-16)32-11-9-31(10-12-32)14-20(26)27/h2-8,13,20,28H,9-12,14H2,1H3
InChIKeyYGODOZVCSKXACH-UHFFFAOYSA-N
XLogP3.61
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 167062282) is 3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1cccc(F)c1-n1nc2c(-c3ccc(N4CCN(CC(F)F)CC4)cc3)n[nH]c2cc1=O.
What is the InChIKey of 3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is YGODOZVCSKXACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-15-3-2-4-18(25)24(15)33-21(34)13-19-23(30-33)22(29-28-19)16-5-7-17(8-6-16)32-11-9-31(10-12-32)14-20(26)27/h2-8,13,20,28H,9-12,14H2,1H3.
What are the key properties of 3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 468.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 167062282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).