2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one

C29H27FN4O2 — CID 121051527

IUPAC2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27FN4O2/c30-25-13-11-22(12-14-25)26-15-16-27(35)34(31-26)21-28(36)32-17-19-33(20-18-32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,29H,17-21H2
InChIKeyAMEAWIAOJQKTFA-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.98
Rot. Bonds6

About 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one

2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one (PubChem CID 121051527) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
PubChem CID121051527
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27FN4O2/c30-25-13-11-22(12-14-25)26-15-16-27(35)34(31-26)21-28(36)32-17-19-33(20-18-32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,29H,17-21H2
InChIKeyAMEAWIAOJQKTFA-UHFFFAOYSA-N
XLogP3.98
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one (CID 121051527) is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one is O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is AMEAWIAOJQKTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c30-25-13-11-22(12-14-25)26-15-16-27(35)34(31-26)21-28(36)32-17-19-33(20-18-32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-16,29H,17-21H2.
What are the key properties of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one?
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 482.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 121051527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).