4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one

C21H19Cl2FN4O — CID 31916742

IUPAC4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3ccc(F)cc3Cl)CC2)cnn1-c1ccccc1
InChIInChI=1S/C21H19Cl2FN4O/c22-18-12-16(24)7-6-15(18)14-26-8-10-27(11-9-26)19-13-25-28(21(29)20(19)23)17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2
InChIKeyJCCRVYMXYHBSLB-UHFFFAOYSA-N
MW433.31 g/mol
LogP4.00
Rot. Bonds4

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

4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 31916742) has the molecular formula C21H19Cl2FN4O and a molecular weight of 433.31 g/mol. Its IUPAC name is 4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID31916742
Molecular FormulaC21H19Cl2FN4O
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Name4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3ccc(F)cc3Cl)CC2)cnn1-c1ccccc1
InChIInChI=1S/C21H19Cl2FN4O/c22-18-12-16(24)7-6-15(18)14-26-8-10-27(11-9-26)19-13-25-28(21(29)20(19)23)17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2
InChIKeyJCCRVYMXYHBSLB-UHFFFAOYSA-N
XLogP4.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one (CID 31916742) is 4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one is O=c1c(Cl)c(N2CCN(Cc3ccc(F)cc3Cl)CC2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is JCCRVYMXYHBSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O/c22-18-12-16(24)7-6-15(18)14-26-8-10-27(11-9-26)19-13-25-28(21(29)20(19)23)17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2.
What are the key properties of 4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one?
4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 433.31 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 31916742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).