N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide

C14H16N4O4 — CID 136828033

IUPACN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCOc1cccc(/C=N\NC(=O)C[C@H]2C(=O)NN=C2C)c1O
InChIInChI=1S/C14H16N4O4/c1-8-10(14(21)18-16-8)6-12(19)17-15-7-9-4-3-5-11(22-2)13(9)20/h3-5,7,10,20H,6H2,1-2H3,(H,17,19)(H,18,21)/b15-7-/t10-/m1/s1
InChIKeyBKGJQOWUFHIBRQ-CBQSTYFFSA-N
MW304.31 g/mol
LogP0.36
Rot. Bonds5

About N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (PubChem CID 136828033) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
PubChem CID136828033
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
SMILESCOc1cccc(/C=N\NC(=O)C[C@H]2C(=O)NN=C2C)c1O
InChIInChI=1S/C14H16N4O4/c1-8-10(14(21)18-16-8)6-12(19)17-15-7-9-4-3-5-11(22-2)13(9)20/h3-5,7,10,20H,6H2,1-2H3,(H,17,19)(H,18,21)/b15-7-/t10-/m1/s1
InChIKeyBKGJQOWUFHIBRQ-CBQSTYFFSA-N
XLogP0.36
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-5-oxo-1,4-dihydropyrazole-3-carboxamide
CID 135497932
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-nitroacetamide
CID 135645954
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5405360
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 136803648
N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 5197600
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]hexanamide
CID 135458849
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]nonanamide
CID 135533696
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]decanamide
CID 4127873
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide (CID 136828033) is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is COc1cccc(/C=N\NC(=O)C[C@H]2C(=O)NN=C2C)c1O.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
The InChIKey is BKGJQOWUFHIBRQ-CBQSTYFFSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-8-10(14(21)18-16-8)6-12(19)17-15-7-9-4-3-5-11(22-2)13(9)20/h3-5,7,10,20H,6H2,1-2H3,(H,17,19)(H,18,21)/b15-7-/t10-/m1/s1.
What are the key properties of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide?
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide has a molecular weight of 304.31 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide is sourced from PubChem (CID 136828033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).