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

C14H14ClN3O4 — CID 2105485

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESC[C@H](OC(=O)C1=CCC(=O)NN1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3O4/c1-8(13(20)16-10-4-2-3-9(15)7-10)22-14(21)11-5-6-12(19)18-17-11/h2-5,7-8,17H,6H2,1H3,(H,16,20)(H,18,19)/t8-/m0/s1
InChIKeyZQJZMEACQARTEL-QMMMGPOBSA-N
MW323.74 g/mol
LogP1.12
Rot. Bonds4

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

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (PubChem CID 2105485) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
PubChem CID2105485
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESC[C@H](OC(=O)C1=CCC(=O)NN1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C14H14ClN3O4/c1-8(13(20)16-10-4-2-3-9(15)7-10)22-14(21)11-5-6-12(19)18-17-11/h2-5,7-8,17H,6H2,1H3,(H,16,20)(H,18,19)/t8-/m0/s1
InChIKeyZQJZMEACQARTEL-QMMMGPOBSA-N
XLogP1.12
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2105951
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2389467
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 8545630
(2S)-N-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanamide
CID 7467081
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-1H-imidazole-5-carboxylate
CID 56795104
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597437
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (CID 2105485) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is C[C@H](OC(=O)C1=CCC(=O)NN1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The InChIKey is ZQJZMEACQARTEL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-8(13(20)16-10-4-2-3-9(15)7-10)22-14(21)11-5-6-12(19)18-17-11/h2-5,7-8,17H,6H2,1H3,(H,16,20)(H,18,19)/t8-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate has a molecular weight of 323.74 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is sourced from PubChem (CID 2105485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).