2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid

C19H15ClN2O3 — CID 25154990

IUPAC2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)cc(Cc2ccccc2)c1=O
InChIInChI=1S/C19H15ClN2O3/c20-16-8-6-14(7-9-16)17-11-15(10-13-4-2-1-3-5-13)19(25)22(21-17)12-18(23)24/h1-9,11H,10,12H2,(H,23,24)
InChIKeyZLMORCDSKVODNX-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.24
Rot. Bonds5

About 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid

2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid (PubChem CID 25154990) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
PubChem CID25154990
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)cc(Cc2ccccc2)c1=O
InChIInChI=1S/C19H15ClN2O3/c20-16-8-6-14(7-9-16)17-11-15(10-13-4-2-1-3-5-13)19(25)22(21-17)12-18(23)24/h1-9,11H,10,12H2,(H,23,24)
InChIKeyZLMORCDSKVODNX-UHFFFAOYSA-N
XLogP3.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl [3-(4-chlorophenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetate
CID 6624390
[3-(4-chlorophenyl)-5,6-dihydro-1(4H)-pyridazinyl](phenyl)methanone
CID 1488624
(4-chlorophenyl)[3-phenyl-5,6-dihydro-1(4H)-pyridazinyl]methanone
CID 1484237
[3-(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]acetic acid
CID 4054537
Methyl (3-(4-chlorophenyl)-6-oxo-1(6H)-pyridazinyl)acetate
CID 40488795
(4-Chloro-phenyl)-[3-(4-chloro-phenyl)-5,6-dihydro-4H-pyridazin-1-yl]-methanone
CID 10854079
5,6-Bis(4-chlorophenyl)-2-(2-hydroxyethyl)-4-phenylpyridazin-3-one
CID 12688570
1(6H)-Pyridazineacetamide, 3-(p-chlorophenyl)-N-methyl-N-alpha-methylphenethyl-6-oxo-, L-
CID 44144585
[4-Acetyl-5-(4-chloro-benzylamino)-6-oxo-3-phenyl-6H-pyridazin-1-yl]-acetic acid
CID 10621587
4-Butanoyl-5,6-bis(4-chlorophenyl)-2-(2-hydroxyethyl)pyridazin-3-one
CID 12688567
Methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate
CID 12688587
2-[5-Acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
CID 12688615

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid (CID 25154990) is 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccc(Cl)cc2)cc(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is ZLMORCDSKVODNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c20-16-8-6-14(7-9-16)17-11-15(10-13-4-2-1-3-5-13)19(25)22(21-17)12-18(23)24/h1-9,11H,10,12H2,(H,23,24).
What are the key properties of 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 354.79 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 25154990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).