[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C18H18ClN3O4 — CID 9000729

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O
InChIInChI=1S/C18H18ClN3O4/c1-4-9-20-17(24)12(3)26-18(25)16-15(23)10-11(2)22(21-16)14-7-5-13(19)6-8-14/h4-8,10,12H,1,9H2,2-3H3,(H,20,24)/t12-/m1/s1
InChIKeyYNJKGZMMGIQINA-GFCCVEGCSA-N
MW375.81 g/mol
LogP2.04
Rot. Bonds6

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 9000729) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID9000729
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O
InChIInChI=1S/C18H18ClN3O4/c1-4-9-20-17(24)12(3)26-18(25)16-15(23)10-11(2)22(21-16)14-7-5-13(19)6-8-14/h4-8,10,12H,1,9H2,2-3H3,(H,20,24)/t12-/m1/s1
InChIKeyYNJKGZMMGIQINA-GFCCVEGCSA-N
XLogP2.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46670192
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625519
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625552
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966212
[2-(2-methylpropylamino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 40709176
[1-(4-chloroanilino)-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409099
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 167781867
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 8537721
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805528
1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide
CID 24503369
1-(4-chlorophenyl)-6-methyl-N-(5-methylhexan-2-yl)-4-oxopyridazine-3-carboxamide
CID 46515956
1-(4-chlorophenyl)-N-(4-ethylphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9077968

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 9000729) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is C=CCNC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is YNJKGZMMGIQINA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-4-9-20-17(24)12(3)26-18(25)16-15(23)10-11(2)22(21-16)14-7-5-13(19)6-8-14/h4-8,10,12H,1,9H2,2-3H3,(H,20,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 375.81 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 9000729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).