2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one

C25H26N4O2 — CID 2097533

IUPAC2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one
SMILESO=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H26N4O2/c30-24-14-13-23(26-29(24)20-22-10-5-2-6-11-22)25(31)28-18-16-27(17-19-28)15-7-12-21-8-3-1-4-9-21/h1-14H,15-20H2/b12-7+
InChIKeyUBAPLMMDNWVEAJ-KPKJPENVSA-N
MW414.51 g/mol
LogP2.76
Rot. Bonds6

About 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one

2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one (PubChem CID 2097533) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one
PubChem CID2097533
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one
SMILESO=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H26N4O2/c30-24-14-13-23(26-29(24)20-22-10-5-2-6-11-22)25(31)28-18-16-27(17-19-28)15-7-12-21-8-3-1-4-9-21/h1-14H,15-20H2/b12-7+
InChIKeyUBAPLMMDNWVEAJ-KPKJPENVSA-N
XLogP2.76
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one (CID 2097533) is 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one is O=C(c1ccc(=O)n(Cc2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one?
The InChIKey is UBAPLMMDNWVEAJ-KPKJPENVSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-24-14-13-23(26-29(24)20-22-10-5-2-6-11-22)25(31)28-18-16-27(17-19-28)15-7-12-21-8-3-1-4-9-21/h1-14H,15-20H2/b12-7+.
What are the key properties of 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one?
2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one has a molecular weight of 414.51 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 2097533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).