[2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate

C18H22N4O6 — CID 98096939

IUPAC[2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)CC[C@H]2C(=O)NN=C2C)cc(OC)c1OC(C)=O
InChIInChI=1S/C18H22N4O6/c1-10-13(18(25)22-20-10)5-6-16(24)21-19-9-12-7-14(26-3)17(28-11(2)23)15(8-12)27-4/h7-9,13H,5-6H2,1-4H3,(H,21,24)(H,22,25)/b19-9+/t13-/m1/s1
InChIKeyZEKUDQXTZUQAPI-VDLQQMNMSA-N
MW390.40 g/mol
LogP0.98
Rot. Bonds8

About [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate

[2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate (PubChem CID 98096939) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate
PubChem CID98096939
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name[2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)CC[C@H]2C(=O)NN=C2C)cc(OC)c1OC(C)=O
InChIInChI=1S/C18H22N4O6/c1-10-13(18(25)22-20-10)5-6-16(24)21-19-9-12-7-14(26-3)17(28-11(2)23)15(8-12)27-4/h7-9,13H,5-6H2,1-4H3,(H,21,24)(H,22,25)/b19-9+/t13-/m1/s1
InChIKeyZEKUDQXTZUQAPI-VDLQQMNMSA-N
XLogP0.98
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98095234
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 136780667
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 5197600
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
CID 98296708
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 5019917
N-[(Z)-(2-chlorophenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98451807
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 5402676

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate (CID 98096939) is [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate is COc1cc(/C=N/NC(=O)CC[C@H]2C(=O)NN=C2C)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate?
The InChIKey is ZEKUDQXTZUQAPI-VDLQQMNMSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-10-13(18(25)22-20-10)5-6-16(24)21-19-9-12-7-14(26-3)17(28-11(2)23)15(8-12)27-4/h7-9,13H,5-6H2,1-4H3,(H,21,24)(H,22,25)/b19-9+/t13-/m1/s1.
What are the key properties of [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate?
[2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate has a molecular weight of 390.40 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 98096939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).