3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one

C24H25FN4O3 — CID 35514756

IUPAC3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
SMILESCCOc1ccccc1N1CCN(C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)CC1
InChIInChI=1S/C24H25FN4O3/c1-3-32-22-11-7-6-10-20(22)27-12-14-28(15-13-27)24(31)23-21(30)16-17(2)29(26-23)19-9-5-4-8-18(19)25/h4-11,16H,3,12-15H2,1-2H3
InChIKeyVABPXDUJKQOWGP-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.04
Rot. Bonds5

About 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one

3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one (PubChem CID 35514756) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
PubChem CID35514756
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
SMILESCCOc1ccccc1N1CCN(C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)CC1
InChIInChI=1S/C24H25FN4O3/c1-3-32-22-11-7-6-10-20(22)27-12-14-28(15-13-27)24(31)23-21(30)16-17(2)29(26-23)19-9-5-4-8-18(19)25/h4-11,16H,3,12-15H2,1-2H3
InChIKeyVABPXDUJKQOWGP-UHFFFAOYSA-N
XLogP3.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456080
N-[(2-ethoxyphenyl)methyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 60565851
3-[4-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119423489
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 35611354
3-(3-ethylpiperidine-1-carbonyl)-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 56812348
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one;hydrochloride
CID 119519008
1-(2-fluorophenyl)-3-[4-[(R)-hydroxy(phenyl)methyl]piperidine-1-carbonyl]-6-methylpyridazin-4-one
CID 31059497
1-(2-fluorophenyl)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]-6-methylpyridazin-4-one
CID 24552263
1-(2-fluorophenyl)-6-methyl-3-(3-oxopiperazine-1-carbonyl)pyridazin-4-one
CID 31097080
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8967321
N-[2-(4-ethoxyphenoxy)phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 55413362
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one (CID 35514756) is 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one is CCOc1ccccc1N1CCN(C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)CC1.
What is the InChIKey of 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
The InChIKey is VABPXDUJKQOWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-3-32-22-11-7-6-10-20(22)27-12-14-28(15-13-27)24(31)23-21(30)16-17(2)29(26-23)19-9-5-4-8-18(19)25/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one?
3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one has a molecular weight of 436.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 35514756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).