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

C20H19N3O4 — CID 135589281

IUPAC3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
SMILESCOc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C(=O)O)ccc3C)c2=O)cc1
InChIInChI=1S/C20H19N3O4/c1-12-4-5-14(20(25)26)10-18(12)21-11-17-13(2)22-23(19(17)24)15-6-8-16(27-3)9-7-15/h4-11,22H,1-3H3,(H,25,26)/b21-11+
InChIKeyUZSZJFVHWVZYKM-SRZZPIQSSA-N
MW365.39 g/mol
LogP3.24
Rot. Bonds5

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

3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid (PubChem CID 135589281) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
PubChem CID135589281
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
SMILESCOc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C(=O)O)ccc3C)c2=O)cc1
InChIInChI=1S/C20H19N3O4/c1-12-4-5-14(20(25)26)10-18(12)21-11-17-13(2)22-23(19(17)24)15-6-8-16(27-3)9-7-15/h4-11,22H,1-3H3,(H,25,26)/b21-11+
InChIKeyUZSZJFVHWVZYKM-SRZZPIQSSA-N
XLogP3.24
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
4-methyl-3-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135619732
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
CID 137075332
2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 136827998
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
2-(2,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4193020

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid (CID 135589281) is 3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid is COc1ccc(-n2[nH]c(C)c(/C=N/c3cc(C(=O)O)ccc3C)c2=O)cc1.
What is the InChIKey of 3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid?
The InChIKey is UZSZJFVHWVZYKM-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12-4-5-14(20(25)26)10-18(12)21-11-17-13(2)22-23(19(17)24)15-6-8-16(27-3)9-7-15/h4-11,22H,1-3H3,(H,25,26)/b21-11+.
What are the key properties of 3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid?
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid is sourced from PubChem (CID 135589281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).