6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one

C20H28FN5O — CID 150672472

IUPAC6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one
SMILESCc1c(-c2ccc(F)c(CN)c2)nn(CC(C)C)c(=O)c1N1CCNCC1
InChIInChI=1S/C20H28FN5O/c1-13(2)12-26-20(27)19(25-8-6-23-7-9-25)14(3)18(24-26)15-4-5-17(21)16(10-15)11-22/h4-5,10,13,23H,6-9,11-12,22H2,1-3H3
InChIKeyJGDXSAKSIGWXFB-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.88
Rot. Bonds5

About 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one

6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one (PubChem CID 150672472) has the molecular formula C20H28FN5O and a molecular weight of 373.48 g/mol. Its IUPAC name is 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one
PubChem CID150672472
Molecular FormulaC20H28FN5O
Molecular Weight373.48 g/mol
Exact Mass373.23
IUPAC Name6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one
SMILESCc1c(-c2ccc(F)c(CN)c2)nn(CC(C)C)c(=O)c1N1CCNCC1
InChIInChI=1S/C20H28FN5O/c1-13(2)12-26-20(27)19(25-8-6-23-7-9-25)14(3)18(24-26)15-4-5-17(21)16(10-15)11-22/h4-5,10,13,23H,6-9,11-12,22H2,1-3H3
InChIKeyJGDXSAKSIGWXFB-UHFFFAOYSA-N
XLogP1.88
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one?
The IUPAC name of 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one (CID 150672472) is 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one.
What is the SMILES notation for 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one?
The canonical SMILES for 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one is Cc1c(-c2ccc(F)c(CN)c2)nn(CC(C)C)c(=O)c1N1CCNCC1.
What is the InChIKey of 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one?
The InChIKey is JGDXSAKSIGWXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O/c1-13(2)12-26-20(27)19(25-8-6-23-7-9-25)14(3)18(24-26)15-4-5-17(21)16(10-15)11-22/h4-5,10,13,23H,6-9,11-12,22H2,1-3H3.
What are the key properties of 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one?
6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one has a molecular weight of 373.48 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)-4-fluorophenyl]-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one is sourced from PubChem (CID 150672472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).