5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one

C22H22ClFN4O — CID 19245547

IUPAC5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3ccccc3)CC2)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C22H22ClFN4O/c23-21-20(14-25-28(22(21)29)16-18-6-8-19(24)9-7-18)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2
InChIKeyJDXNDNNKKBKLOZ-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.41
Rot. Bonds5

About 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one

5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one (PubChem CID 19245547) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
PubChem CID19245547
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3ccccc3)CC2)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C22H22ClFN4O/c23-21-20(14-25-28(22(21)29)16-18-6-8-19(24)9-7-18)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2
InChIKeyJDXNDNNKKBKLOZ-UHFFFAOYSA-N
XLogP3.41
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one (CID 19245547) is 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(Cc3ccccc3)CC2)cnn1Cc1ccc(F)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
The InChIKey is JDXNDNNKKBKLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-21-20(14-25-28(22(21)29)16-18-6-8-19(24)9-7-18)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one has a molecular weight of 412.90 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 19245547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).