[(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C13H13ClN2O3 — CID 7211452

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESC[C@H](OC(=O)C1=NNC(=O)CC1)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-8(9-4-2-3-5-10(9)14)19-13(18)11-6-7-12(17)16-15-11/h2-5,8H,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyFZWNQQGBLAHXET-QMMMGPOBSA-N
MW280.71 g/mol
LogP2.21
Rot. Bonds3

About [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7211452) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7211452
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESC[C@H](OC(=O)C1=NNC(=O)CC1)c1ccccc1Cl
InChIInChI=1S/C13H13ClN2O3/c1-8(9-4-2-3-5-10(9)14)19-13(18)11-6-7-12(17)16-15-11/h2-5,8H,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyFZWNQQGBLAHXET-QMMMGPOBSA-N
XLogP2.21
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7720747
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 9437293
3-(2-chlorophenyl)-3-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid
CID 51078597
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate
CID 18083137
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211279
[(1R)-1-(2-chlorophenyl)ethyl] 3,5-diacetamidobenzoate
CID 31395856
[(1S)-1-(2-chlorophenyl)ethyl] quinoline-2-carboxylate
CID 2555320
[(1R)-1-(2-chlorophenyl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209531
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211340
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7148844
1-(2-chlorophenyl)ethyl 4-methylsulfinylbenzoate
CID 18192610

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7211452) is [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is C[C@H](OC(=O)C1=NNC(=O)CC1)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is FZWNQQGBLAHXET-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(9-4-2-3-5-10(9)14)19-13(18)11-6-7-12(17)16-15-11/h2-5,8H,6-7H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7211452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).