[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

C16H17N3O5 — CID 2105951

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C2=CCC(=O)NN2)c1
InChIInChI=1S/C16H17N3O5/c1-9(20)11-4-3-5-12(8-11)17-15(22)10(2)24-16(23)13-6-7-14(21)19-18-13/h3-6,8,10,18H,7H2,1-2H3,(H,17,22)(H,19,21)/t10-/m0/s1
InChIKeyHSBDVTWBJKGBQO-JTQLQIEISA-N
MW331.33 g/mol
LogP0.67
Rot. Bonds5

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (PubChem CID 2105951) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
PubChem CID2105951
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C2=CCC(=O)NN2)c1
InChIInChI=1S/C16H17N3O5/c1-9(20)11-4-3-5-12(8-11)17-15(22)10(2)24-16(23)13-6-7-14(21)19-18-13/h3-6,8,10,18H,7H2,1-2H3,(H,17,22)(H,19,21)/t10-/m0/s1
InChIKeyHSBDVTWBJKGBQO-JTQLQIEISA-N
XLogP0.67
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate with MolForge

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2105485
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2389467
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848105
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2603355
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(difluoromethoxy)benzoate
CID 2512753
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786471

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (CID 2105951) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)C2=CCC(=O)NN2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The InChIKey is HSBDVTWBJKGBQO-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9(20)11-4-3-5-12(8-11)17-15(22)10(2)24-16(23)13-6-7-14(21)19-18-13/h3-6,8,10,18H,7H2,1-2H3,(H,17,22)(H,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate has a molecular weight of 331.33 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is sourced from PubChem (CID 2105951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).