N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

C14H16N4O4 — CID 949005

IUPACN-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESCOc1ccc(OC)c(C=NNC(=O)Cc2cc(=O)[nH][nH]2)c1
InChIInChI=1S/C14H16N4O4/c1-21-11-3-4-12(22-2)9(5-11)8-15-17-13(19)6-10-7-14(20)18-16-10/h3-5,7-8H,6H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyNWYQITJZSFRLMM-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.41
Rot. Bonds6

About N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide

N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (PubChem CID 949005) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
PubChem CID949005
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESCOc1ccc(OC)c(C=NNC(=O)Cc2cc(=O)[nH][nH]2)c1
InChIInChI=1S/C14H16N4O4/c1-21-11-3-4-12(22-2)9(5-11)8-15-17-13(19)6-10-7-14(20)18-16-10/h3-5,7-8H,6H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyNWYQITJZSFRLMM-UHFFFAOYSA-N
XLogP0.41
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.41
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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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (CID 949005) is N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is COc1ccc(OC)c(C=NNC(=O)Cc2cc(=O)[nH][nH]2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The InChIKey is NWYQITJZSFRLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-21-11-3-4-12(22-2)9(5-11)8-15-17-13(19)6-10-7-14(20)18-16-10/h3-5,7-8H,6H2,1-2H3,(H,17,19)(H2,16,18,20).
What are the key properties of N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide has a molecular weight of 304.31 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 949005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).