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

C25H27FN6O — CID 163361025

IUPAC3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cc(-c2n[nH]c3cc(=O)n(-c4c(C)cccc4F)nc23)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C25H27FN6O/c1-15-6-5-7-19(26)25(15)32-21(33)14-20-23(29-32)22(28-27-20)18-12-16(2)24(17(3)13-18)31-10-8-30(4)9-11-31/h5-7,12-14,27H,8-11H2,1-4H3
InChIKeyPKWMFKMAAJCNMV-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.59
Rot. Bonds3

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

3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 163361025) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID163361025
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCc1cc(-c2n[nH]c3cc(=O)n(-c4c(C)cccc4F)nc23)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C25H27FN6O/c1-15-6-5-7-19(26)25(15)32-21(33)14-20-23(29-32)22(28-27-20)18-12-16(2)24(17(3)13-18)31-10-8-30(4)9-11-31/h5-7,12-14,27H,8-11H2,1-4H3
InChIKeyPKWMFKMAAJCNMV-UHFFFAOYSA-N
XLogP3.59
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 163361025) is 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is Cc1cc(-c2n[nH]c3cc(=O)n(-c4c(C)cccc4F)nc23)cc(C)c1N1CCN(C)CC1.
What is the InChIKey of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is PKWMFKMAAJCNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-15-6-5-7-19(26)25(15)32-21(33)14-20-23(29-32)22(28-27-20)18-12-16(2)24(17(3)13-18)31-10-8-30(4)9-11-31/h5-7,12-14,27H,8-11H2,1-4H3.
What are the key properties of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 446.53 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 163361025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).