N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide

C15H19N5O2 — CID 98050911

IUPACN-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
SMILESCC1=NNC(=O)[C@@H]1CCC(=O)N/N=C(/C)c1ccc(N)cc1
InChIInChI=1S/C15H19N5O2/c1-9(11-3-5-12(16)6-4-11)17-19-14(21)8-7-13-10(2)18-20-15(13)22/h3-6,13H,7-8,16H2,1-2H3,(H,19,21)(H,20,22)/b17-9-/t13-/m1/s1
InChIKeyKZLGRWPJXLKWGE-ZLYHGVDXSA-N
MW301.35 g/mol
LogP1.01
Rot. Bonds5

About N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide

N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide (PubChem CID 98050911) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
PubChem CID98050911
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC NameN-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
SMILESCC1=NNC(=O)[C@@H]1CCC(=O)N/N=C(/C)c1ccc(N)cc1
InChIInChI=1S/C15H19N5O2/c1-9(11-3-5-12(16)6-4-11)17-19-14(21)8-7-13-10(2)18-20-15(13)22/h3-6,13H,7-8,16H2,1-2H3,(H,19,21)(H,20,22)/b17-9-/t13-/m1/s1
InChIKeyKZLGRWPJXLKWGE-ZLYHGVDXSA-N
XLogP1.01
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]acetamide
CID 5402570
N,N'-bis[1-(4-aminophenyl)ethylideneamino]octanediamide
CID 4586480
N-[1-(4-aminophenyl)ethylideneamino]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 687821
N-[(E)-1-(4-aminophenyl)ethylideneamino]decanamide
CID 6177715
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 2875260
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 5402676
1-N,4-N-bis[1-(4-aminophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 4998105
N'-[1-(4-aminophenyl)ethylideneamino]-N-(2,4-dichlorophenyl)butanediamide
CID 3368990
N-[2-[2-[1-(4-aminophenyl)ethylidene]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925186
[2,6-dimethoxy-4-[(E)-[3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoylhydrazinylidene]methyl]phenyl] acetate
CID 98096939
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9028724

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The IUPAC name of N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide (CID 98050911) is N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide.
What is the SMILES notation for N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The canonical SMILES for N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide is CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C(/C)c1ccc(N)cc1.
What is the InChIKey of N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The InChIKey is KZLGRWPJXLKWGE-ZLYHGVDXSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-9(11-3-5-12(16)6-4-11)17-19-14(21)8-7-13-10(2)18-20-15(13)22/h3-6,13H,7-8,16H2,1-2H3,(H,19,21)(H,20,22)/b17-9-/t13-/m1/s1.
What are the key properties of N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide has a molecular weight of 301.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide is sourced from PubChem (CID 98050911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).