5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one

C23H22ClFN4O3 — CID 19245627

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C23H22ClFN4O3/c24-22-19(12-26-29(23(22)30)14-16-1-4-18(25)5-2-16)28-9-7-27(8-10-28)13-17-3-6-20-21(11-17)32-15-31-20/h1-6,11-12H,7-10,13-15H2
InChIKeyWCZHSHFLBHXLDR-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.13
Rot. Bonds5

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one (PubChem CID 19245627) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
PubChem CID19245627
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C23H22ClFN4O3/c24-22-19(12-26-29(23(22)30)14-16-1-4-18(25)5-2-16)28-9-7-27(8-10-28)13-17-3-6-20-21(11-17)32-15-31-20/h1-6,11-12H,7-10,13-15H2
InChIKeyWCZHSHFLBHXLDR-UHFFFAOYSA-N
XLogP3.13
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(benzo[d][1,3]dioxol-5-ylmethyl)-1-(3-fluorobenzyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 42161908
2-[[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7,9-dichloro-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 2460451
2-[[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
CID 8891962
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxamide
CID 53202064
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
CID 53202127
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-1-(1-benzyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidine-4-carboxamide
CID 53202288
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-1-(1-benzyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidine-3-carboxamide
CID 53204093
2-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-2,5,6,7,8,9-hexahydro-3H-cyclohepta[c]pyridazin-3-one
CID 75465909
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperazine
CID 1277017
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetamide
CID 28634716
2-{3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl}-6-(3-methoxyphenyl)pyridazin-3(2H)-one
CID 52115298
2-Ethyl-4-chloro-5-[3-{2-(4-(4-fluorobenzyl)-piperazin-1-yl)-ethoxy}-4-methoxybenzylamino]-3(2H)-pyridazinone
CID 15859190

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one (CID 19245627) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cnn1Cc1ccc(F)cc1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
The InChIKey is WCZHSHFLBHXLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c24-22-19(12-26-29(23(22)30)14-16-1-4-18(25)5-2-16)28-9-7-27(8-10-28)13-17-3-6-20-21(11-17)32-15-31-20/h1-6,11-12H,7-10,13-15H2.
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one has a molecular weight of 456.91 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-chloro-2-[(4-fluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 19245627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).