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

C26H30ClFN4O2 — CID 10074092

IUPAC2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
SMILESCOc1ccc(-c2cc(CN3CCN(C)CC3)c(=O)n(CCCc3ccccc3Cl)n2)cc1F
InChIInChI=1S/C26H30ClFN4O2/c1-30-12-14-31(15-13-30)18-21-17-24(20-9-10-25(34-2)23(28)16-20)29-32(26(21)33)11-5-7-19-6-3-4-8-22(19)27/h3-4,6,8-10,16-17H,5,7,11-15,18H2,1-2H3
InChIKeyYJRWBXOHFWSRPS-UHFFFAOYSA-N
MW485.00 g/mol
LogP4.09
Rot. Bonds8

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

2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one (PubChem CID 10074092) has the molecular formula C26H30ClFN4O2 and a molecular weight of 485.00 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
PubChem CID10074092
Molecular FormulaC26H30ClFN4O2
Molecular Weight485.00 g/mol
Exact Mass484.20
IUPAC Name2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
SMILESCOc1ccc(-c2cc(CN3CCN(C)CC3)c(=O)n(CCCc3ccccc3Cl)n2)cc1F
InChIInChI=1S/C26H30ClFN4O2/c1-30-12-14-31(15-13-30)18-21-17-24(20-9-10-25(34-2)23(28)16-20)29-32(26(21)33)11-5-7-19-6-3-4-8-22(19)27/h3-4,6,8-10,16-17H,5,7,11-15,18H2,1-2H3
InChIKeyYJRWBXOHFWSRPS-UHFFFAOYSA-N
XLogP4.09
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.00
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
The IUPAC name of 2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one (CID 10074092) is 2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
The canonical SMILES for 2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one is COc1ccc(-c2cc(CN3CCN(C)CC3)c(=O)n(CCCc3ccccc3Cl)n2)cc1F.
What is the InChIKey of 2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
The InChIKey is YJRWBXOHFWSRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O2/c1-30-12-14-31(15-13-30)18-21-17-24(20-9-10-25(34-2)23(28)16-20)29-32(26(21)33)11-5-7-19-6-3-4-8-22(19)27/h3-4,6,8-10,16-17H,5,7,11-15,18H2,1-2H3.
What are the key properties of 2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one has a molecular weight of 485.00 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propyl]-6-(3-fluoro-4-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 10074092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).