4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid

C23H25N3O4 — CID 136596057

IUPAC4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cccc(CCCC(=O)O)c3O)c2=O)cc1C
InChIInChI=1S/C23H25N3O4/c1-14-10-11-18(12-15(14)2)26-23(30)19(16(3)25-26)13-24-20-8-4-6-17(22(20)29)7-5-9-21(27)28/h4,6,8,10-13,25,29H,5,7,9H2,1-3H3,(H,27,28)/b24-13+
InChIKeyWTXYBNZDABNFAE-ZMOGYAJESA-N
MW407.47 g/mol
LogP3.95
Rot. Bonds7

About 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid

4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid (PubChem CID 136596057) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
PubChem CID136596057
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/C=N/c3cccc(CCCC(=O)O)c3O)c2=O)cc1C
InChIInChI=1S/C23H25N3O4/c1-14-10-11-18(12-15(14)2)26-23(30)19(16(3)25-26)13-24-20-8-4-6-17(22(20)29)7-5-9-21(27)28/h4,6,8,10-13,25,29H,5,7,9H2,1-3H3,(H,27,28)/b24-13+
InChIKeyWTXYBNZDABNFAE-ZMOGYAJESA-N
XLogP3.95
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dichlorophenyl)iminomethyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
CID 1221011
4-[3-[[1-(3,4-dimethylphenyl)-2-hydroxy-6-(trifluoromethyl)indol-3-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
CID 136595957
4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
CID 136596059
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 137074890
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 4115295
4-[4-[[3-[(E)-2-(2,4-difluorophenyl)ethenyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
CID 152908998
2-[3-hydroxy-2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]acetaldehyde
CID 170524856
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
N-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 136854041

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid?
The IUPAC name of 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid (CID 136596057) is 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid.
What is the SMILES notation for 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid?
The canonical SMILES for 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid is Cc1ccc(-n2[nH]c(C)c(/C=N/c3cccc(CCCC(=O)O)c3O)c2=O)cc1C.
What is the InChIKey of 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid?
The InChIKey is WTXYBNZDABNFAE-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-10-11-18(12-15(14)2)26-23(30)19(16(3)25-26)13-24-20-8-4-6-17(22(20)29)7-5-9-21(27)28/h4,6,8,10-13,25,29H,5,7,9H2,1-3H3,(H,27,28)/b24-13+.
What are the key properties of 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid?
4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid has a molecular weight of 407.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid is sourced from PubChem (CID 136596057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).