4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid

C21H20N2O5 — CID 135995747

IUPAC4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
SMILESCCCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1cccc(OC)c1O
InChIInChI=1S/C21H20N2O5/c1-3-5-17-16(12-14-6-4-7-18(28-2)19(14)24)20(25)23(22-17)15-10-8-13(9-11-15)21(26)27/h4,6-12,24H,3,5H2,1-2H3,(H,26,27)/b16-12+
InChIKeyDVVJMJVYPODEEZ-FOWTUZBSSA-N
MW380.40 g/mol
LogP3.69
Rot. Bonds6

About 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid

4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid (PubChem CID 135995747) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
PubChem CID135995747
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
SMILESCCCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1cccc(OC)c1O
InChIInChI=1S/C21H20N2O5/c1-3-5-17-16(12-14-6-4-7-18(28-2)19(14)24)20(25)23(22-17)15-10-8-13(9-11-15)21(26)27/h4,6-12,24H,3,5H2,1-2H3,(H,26,27)/b16-12+
InChIKeyDVVJMJVYPODEEZ-FOWTUZBSSA-N
XLogP3.69
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807
4-[(4E)-4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
CID 19616871
4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1023058
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135939424
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 2253882
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
(5E)-1-butyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 6157074
5-heptadecyl-4-[(4-hydroxyphenyl)methylidene]-2-phenylpyrazol-3-one
CID 154229841
4-[(4Z)-3-butyl-5-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]pyrazol-1-yl]benzoic acid
CID 143349095
3-[4-[[3-chloro-5-ethoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid
CID 57359405

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid (CID 135995747) is 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid is CCCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1cccc(OC)c1O.
What is the InChIKey of 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
The InChIKey is DVVJMJVYPODEEZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-5-17-16(12-14-6-4-7-18(28-2)19(14)24)20(25)23(22-17)15-10-8-13(9-11-15)21(26)27/h4,6-12,24H,3,5H2,1-2H3,(H,26,27)/b16-12+.
What are the key properties of 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid?
4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135995747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).