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

C13H14N4O2 — CID 4504862

IUPACN-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESCc1ccc(C=NNC(=O)Cc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C13H14N4O2/c1-9-2-4-10(5-3-9)8-14-16-12(18)6-11-7-13(19)17-15-11/h2-5,7-8H,6H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyCCKUVQGNKXUFNN-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.70
Rot. Bonds4

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

N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (PubChem CID 4504862) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
PubChem CID4504862
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
SMILESCc1ccc(C=NNC(=O)Cc2cc(=O)[nH][nH]2)cc1
InChIInChI=1S/C13H14N4O2/c1-9-2-4-10(5-3-9)8-14-16-12(18)6-11-7-13(19)17-15-11/h2-5,7-8H,6H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyCCKUVQGNKXUFNN-UHFFFAOYSA-N
XLogP0.70
TPSA90.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 5424889
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 6132035
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6069999
N-[(3-methylthiophen-2-yl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 671297
N-[(2-methoxyphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 4504864
N-[(Z)-anthracen-9-ylmethylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 6132034
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 136721213
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 3578448
4-methyl-N-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3859238
2-[(4-fluorophenyl)carbamoylamino]-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4052582
N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3604245
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 5420756

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide (CID 4504862) is N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is Cc1ccc(C=NNC(=O)Cc2cc(=O)[nH][nH]2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
The InChIKey is CCKUVQGNKXUFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-2-4-10(5-3-9)8-14-16-12(18)6-11-7-13(19)17-15-11/h2-5,7-8H,6H2,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide?
N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide has a molecular weight of 258.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methylideneamino]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide is sourced from PubChem (CID 4504862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).