3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one

C23H23FN4O2 — CID 9071420

IUPAC3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccccc1F
InChIInChI=1S/C23H23FN4O2/c1-17-15-21(29)22(25-28(17)20-10-6-5-9-19(20)24)23(30)27-13-11-26(12-14-27)16-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3
InChIKeyRXXYUJKKROEQTB-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.64
Rot. Bonds4

About 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one

3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one (PubChem CID 9071420) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
PubChem CID9071420
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccccc1F
InChIInChI=1S/C23H23FN4O2/c1-17-15-21(29)22(25-28(17)20-10-6-5-9-19(20)24)23(30)27-13-11-26(12-14-27)16-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3
InChIKeyRXXYUJKKROEQTB-UHFFFAOYSA-N
XLogP2.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one (CID 9071420) is 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccccc1F.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The InChIKey is RXXYUJKKROEQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-17-15-21(29)22(25-28(17)20-10-6-5-9-19(20)24)23(30)27-13-11-26(12-14-27)16-18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one has a molecular weight of 406.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 9071420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).