N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

C14H16N4O3 — CID 687755

IUPACN-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCC(=NNC(=O)Cc1c(C)[nH][nH]c1=O)c1ccc(O)cc1
InChIInChI=1S/C14H16N4O3/c1-8(10-3-5-11(19)6-4-10)15-17-13(20)7-12-9(2)16-18-14(12)21/h3-6,19H,7H2,1-2H3,(H,17,20)(H2,16,18,21)
InChIKeyYPGSIQWCMDLPLB-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.80
Rot. Bonds4

About N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (PubChem CID 687755) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
PubChem CID687755
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCC(=NNC(=O)Cc1c(C)[nH][nH]c1=O)c1ccc(O)cc1
InChIInChI=1S/C14H16N4O3/c1-8(10-3-5-11(19)6-4-10)15-17-13(20)7-12-9(2)16-18-14(12)21/h3-6,19H,7H2,1-2H3,(H,17,20)(H2,16,18,21)
InChIKeyYPGSIQWCMDLPLB-UHFFFAOYSA-N
XLogP0.80
TPSA110.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (CID 687755) is N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is CC(=NNC(=O)Cc1c(C)[nH][nH]c1=O)c1ccc(O)cc1.
What is the InChIKey of N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The InChIKey is YPGSIQWCMDLPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8(10-3-5-11(19)6-4-10)15-17-13(20)7-12-9(2)16-18-14(12)21/h3-6,19H,7H2,1-2H3,(H,17,20)(H2,16,18,21).
What are the key properties of N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide has a molecular weight of 288.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxyphenyl)ethylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 687755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).