N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide

C16H20N4O4 — CID 6872325

IUPACN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCc2c(C)[nH][nH]c2=O)c(OC)c1
InChIInChI=1S/C16H20N4O4/c1-10-13(16(22)20-18-10)6-7-15(21)19-17-9-11-4-5-12(23-2)8-14(11)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,19,21)(H2,18,20,22)/b17-9+
InChIKeyVOWJZBALBBVYOP-RQZCQDPDSA-N
MW332.36 g/mol
LogP1.11
Rot. Bonds7

About N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (PubChem CID 6872325) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
PubChem CID6872325
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCc2c(C)[nH][nH]c2=O)c(OC)c1
InChIInChI=1S/C16H20N4O4/c1-10-13(16(22)20-18-10)6-7-15(21)19-17-9-11-4-5-12(23-2)8-14(11)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,19,21)(H2,18,20,22)/b17-9+
InChIKeyVOWJZBALBBVYOP-RQZCQDPDSA-N
XLogP1.11
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide
CID 6864719
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethoxypropanamide
CID 43887205
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110526401
N'-[(2,4-dimethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3959859
methyl 4-[[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoylhydrazinylidene]methyl]benzoate
CID 1405159
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 871407
N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 831096
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944791
N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide
CID 44506961
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4552108
2-(4-tert-butyl-2-methylphenoxy)-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1105085
N'-[(2,4-dimethoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 4132961

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The IUPAC name of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide (CID 6872325) is N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The canonical SMILES for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is COc1ccc(/C=N/NC(=O)CCc2c(C)[nH][nH]c2=O)c(OC)c1.
What is the InChIKey of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
The InChIKey is VOWJZBALBBVYOP-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-10-13(16(22)20-18-10)6-7-15(21)19-17-9-11-4-5-12(23-2)8-14(11)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,19,21)(H2,18,20,22)/b17-9+.
What are the key properties of N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide?
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide has a molecular weight of 332.36 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanamide is sourced from PubChem (CID 6872325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).