2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid

C14H15N3O3 — CID 687875

IUPAC2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/CC(=O)O)c2=O)cc1
InChIInChI=1S/C14H15N3O3/c1-9-3-5-11(6-4-9)17-14(20)12(10(2)16-17)7-15-8-13(18)19/h3-7,16H,8H2,1-2H3,(H,18,19)/b15-7+
InChIKeyJOXPOFISQRKERU-VIZOYTHASA-N
MW273.29 g/mol
LogP1.29
Rot. Bonds4

About 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid

2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid (PubChem CID 687875) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
PubChem CID687875
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/CC(=O)O)c2=O)cc1
InChIInChI=1S/C14H15N3O3/c1-9-3-5-11(6-4-9)17-14(20)12(10(2)16-17)7-15-8-13(18)19/h3-7,16H,8H2,1-2H3,(H,18,19)/b15-7+
InChIKeyJOXPOFISQRKERU-VIZOYTHASA-N
XLogP1.29
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(tert-butyliminomethyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 135628388
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 135643830
2-[3-hydroxy-2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]acetaldehyde
CID 170524856
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
5-methyl-4-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 4615807
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3463465
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
N-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 135417025
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid?
The IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid (CID 687875) is 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid?
The canonical SMILES for 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid is Cc1ccc(-n2[nH]c(C)c(/C=N/CC(=O)O)c2=O)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid?
The InChIKey is JOXPOFISQRKERU-VIZOYTHASA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-3-5-11(6-4-9)17-14(20)12(10(2)16-17)7-15-8-13(18)19/h3-7,16H,8H2,1-2H3,(H,18,19)/b15-7+.
What are the key properties of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid?
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid has a molecular weight of 273.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid is sourced from PubChem (CID 687875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).