2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide

C21H22N4O4 — CID 3940794

IUPAC2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCOc1ccc(CC(=O)NN=CC2C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C21H22N4O4/c1-14-17(21(27)25(24-14)16-7-5-4-6-8-16)13-22-23-20(26)12-15-9-10-18(28-2)19(11-15)29-3/h4-11,13,17H,12H2,1-3H3,(H,23,26)
InChIKeyWSCLGUVSDFTRBT-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.39
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide

2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide (PubChem CID 3940794) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
PubChem CID3940794
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
SMILESCOc1ccc(CC(=O)NN=CC2C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C21H22N4O4/c1-14-17(21(27)25(24-14)16-7-5-4-6-8-16)13-22-23-20(26)12-15-9-10-18(28-2)19(11-15)29-3/h4-11,13,17H,12H2,1-3H3,(H,23,26)
InChIKeyWSCLGUVSDFTRBT-UHFFFAOYSA-N
XLogP2.39
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide 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

N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 21230929
2-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341526
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
5-bromo-N-[(Z)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6979431
2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 7339025
(4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98196385
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135579478
2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 6243634
2-(3,4-dimethoxyphenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]acetamide
CID 6107555
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212
2-(3,4-dimethoxyphenyl)-N-(1-phenylpyrazol-3-yl)acetamide
CID 135315862
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367316

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide (CID 3940794) is 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide is COc1ccc(CC(=O)NN=CC2C(=O)N(c3ccccc3)N=C2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is WSCLGUVSDFTRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14-17(21(27)25(24-14)16-7-5-4-6-8-16)13-22-23-20(26)12-15-9-10-18(28-2)19(11-15)29-3/h4-11,13,17H,12H2,1-3H3,(H,23,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide?
2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 394.43 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 3940794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).