2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride

C26H32Cl3FN4O — CID 22562290

IUPAC2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride
SMILESCc1cc(-c2cc(CN3CCN(C)CC3)c(=O)n(CCCc3ccccc3Cl)n2)ccc1F.Cl.Cl
InChIInChI=1S/C26H30ClFN4O.2ClH/c1-19-16-21(9-10-24(19)28)25-17-22(18-31-14-12-30(2)13-15-31)26(33)32(29-25)11-5-7-20-6-3-4-8-23(20)27;;/h3-4,6,8-10,16-17H,5,7,11-15,18H2,1-2H3;2*1H
InChIKeyVISMSOLWVMSJMO-UHFFFAOYSA-N
MW541.93 g/mol
LogP5.24
Rot. Bonds7

About 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride

2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride (PubChem CID 22562290) has the molecular formula C26H32Cl3FN4O and a molecular weight of 541.93 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride
PubChem CID22562290
Molecular FormulaC26H32Cl3FN4O
Molecular Weight541.93 g/mol
Exact Mass540.16
IUPAC Name2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride
SMILESCc1cc(-c2cc(CN3CCN(C)CC3)c(=O)n(CCCc3ccccc3Cl)n2)ccc1F.Cl.Cl
InChIInChI=1S/C26H30ClFN4O.2ClH/c1-19-16-21(9-10-24(19)28)25-17-22(18-31-14-12-30(2)13-15-31)26(33)32(29-25)11-5-7-20-6-3-4-8-23(20)27;;/h3-4,6,8-10,16-17H,5,7,11-15,18H2,1-2H3;2*1H
InChIKeyVISMSOLWVMSJMO-UHFFFAOYSA-N
XLogP5.24
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.93
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride?
The IUPAC name of 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride (CID 22562290) is 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride?
The canonical SMILES for 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride is Cc1cc(-c2cc(CN3CCN(C)CC3)c(=O)n(CCCc3ccccc3Cl)n2)ccc1F.Cl.Cl.
What is the InChIKey of 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride?
The InChIKey is VISMSOLWVMSJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O.2ClH/c1-19-16-21(9-10-24(19)28)25-17-22(18-31-14-12-30(2)13-15-31)26(33)32(29-25)11-5-7-20-6-3-4-8-23(20)27;;/h3-4,6,8-10,16-17H,5,7,11-15,18H2,1-2H3;2*1H.
What are the key properties of 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride?
2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride has a molecular weight of 541.93 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propyl]-6-(4-fluoro-3-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one;dihydrochloride is sourced from PubChem (CID 22562290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).