6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one

C22H30N4O3 — CID 53157748

IUPAC6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one
SMILESCCOc1cc(=O)c(C(=O)N2CCN(CC(C)C)CC2)nn1-c1ccc(C)cc1
InChIInChI=1S/C22H30N4O3/c1-5-29-20-14-19(27)21(23-26(20)18-8-6-17(4)7-9-18)22(28)25-12-10-24(11-13-25)15-16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyZPLUCTDXBCAJAZ-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.35
Rot. Bonds6

About 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one

6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one (PubChem CID 53157748) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one.

Molecular Properties

Compound Name6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one
PubChem CID53157748
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one
SMILESCCOc1cc(=O)c(C(=O)N2CCN(CC(C)C)CC2)nn1-c1ccc(C)cc1
InChIInChI=1S/C22H30N4O3/c1-5-29-20-14-19(27)21(23-26(20)18-8-6-17(4)7-9-18)22(28)25-12-10-24(11-13-25)15-16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3
InChIKeyZPLUCTDXBCAJAZ-UHFFFAOYSA-N
XLogP2.35
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one?
The IUPAC name of 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one (CID 53157748) is 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one.
What is the SMILES notation for 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one?
The canonical SMILES for 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one is CCOc1cc(=O)c(C(=O)N2CCN(CC(C)C)CC2)nn1-c1ccc(C)cc1.
What is the InChIKey of 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one?
The InChIKey is ZPLUCTDXBCAJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-29-20-14-19(27)21(23-26(20)18-8-6-17(4)7-9-18)22(28)25-12-10-24(11-13-25)15-16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3.
What are the key properties of 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one?
6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one has a molecular weight of 398.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1-(4-methylphenyl)-3-[4-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-4-one is sourced from PubChem (CID 53157748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).