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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Related Compounds

2-benzyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 779667
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(2-fluorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245533
methyl 2-[4-(4-benzylpiperazin-1-yl)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 16763812
2-benzyl-4-chloro-5-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 55346574
5-(4-benzhydrylpiperazin-1-yl)-4-chloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one
CID 19245535
2-benzyl-4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317765
2-benzyl-4-chloro-5-[4-(2-fluoroanilino)piperidin-1-yl]pyridazin-3-one
CID 133330810
2-benzyl-4-chloro-5-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 133281312
5-chloro-4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 43037913
4-chloro-2-[(4-chlorophenyl)methyl]-5-[4-(3-chlorophenyl)piperazin-1-yl]pyridazin-3-one
CID 19245531
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
2-benzyl-4-chloro-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridazin-3-one
CID 133431658

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).