N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide

C16H14N4O3 — CID 135685497

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
SMILESO=C1CC(CC(=O)N/N=C/c2c(O)ccc3ccccc23)=NN1
InChIInChI=1S/C16H14N4O3/c21-14-6-5-10-3-1-2-4-12(10)13(14)9-17-19-15(22)7-11-8-16(23)20-18-11/h1-6,9,21H,7-8H2,(H,19,22)(H,20,23)/b17-9+
InChIKeyVBTFPTJIZCLIGC-RQZCQDPDSA-N
MW310.31 g/mol
LogP1.26
Rot. Bonds4

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide (PubChem CID 135685497) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
PubChem CID135685497
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
SMILESO=C1CC(CC(=O)N/N=C/c2c(O)ccc3ccccc23)=NN1
InChIInChI=1S/C16H14N4O3/c21-14-6-5-10-3-1-2-4-12(10)13(14)9-17-19-15(22)7-11-8-16(23)20-18-11/h1-6,9,21H,7-8H2,(H,19,22)(H,20,23)/b17-9+
InChIKeyVBTFPTJIZCLIGC-RQZCQDPDSA-N
XLogP1.26
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Pyrrolidin-1-yl-acetic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide
CID 135411944
N'-[(2-hydroxy-1-naphthyl)methylene]benzohydrazide
CID 135400301
N-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]formamide
CID 135676247
(E)-N-Hydroxy-7-(2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinyl)-7-oxoheptanamide
CID 135922679
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]cyclopropanecarboxamide
CID 251900
2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135412032
N-[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-naphthalen-1-ylacetamide
CID 136027072
[(2-Oxonaphthalen-1-ylidene)methylamino]urea
CID 135606556
Acetic (2-hydroxy-1-naphthylmethylene)hydrazide
CID 135715601
Acetic acid, 2-[(2-hydroxy-1-naphthalenyl)methylene]hydrazide
CID 3348874
Sebacic acid bis(2-hydroxy-1-naphthylmethylenehydrazide)
CID 135683333
(E)-N'-(3-allyl-2-hydroxybenzylidene)-3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanehydrazide
CID 135457657

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide (CID 135685497) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide is O=C1CC(CC(=O)N/N=C/c2c(O)ccc3ccccc23)=NN1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
The InChIKey is VBTFPTJIZCLIGC-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-14-6-5-10-3-1-2-4-12(10)13(14)9-17-19-15(22)7-11-8-16(23)20-18-11/h1-6,9,21H,7-8H2,(H,19,22)(H,20,23)/b17-9+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide has a molecular weight of 310.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 135685497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).