ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C24H25FN4O3 — CID 18571463

IUPACethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H25FN4O3/c1-3-32-24(31)23-21(16-22(30)29(26-23)18-10-8-17(2)9-11-18)28-14-12-27(13-15-28)20-7-5-4-6-19(20)25/h4-11,16H,3,12-15H2,1-2H3
InChIKeyIKQPYEKWABIXDM-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.18
Rot. Bonds5

About ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18571463) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18571463
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Nameethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H25FN4O3/c1-3-32-24(31)23-21(16-22(30)29(26-23)18-10-8-17(2)9-11-18)28-14-12-27(13-15-28)20-7-5-4-6-19(20)25/h4-11,16H,3,12-15H2,1-2H3
InChIKeyIKQPYEKWABIXDM-UHFFFAOYSA-N
XLogP3.18
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 18571463) is ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is IKQPYEKWABIXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-3-32-24(31)23-21(16-22(30)29(26-23)18-10-8-17(2)9-11-18)28-14-12-27(13-15-28)20-7-5-4-6-19(20)25/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18571463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).