4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C20H18N2O5 — CID 6489128

IUPAC4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1CO
InChIInChI=1S/C20H18N2O5/c1-12-17(10-13-3-8-18(27-2)15(9-13)11-23)19(24)22(21-12)16-6-4-14(5-7-16)20(25)26/h3-10,23H,11H2,1-2H3,(H,25,26)/b17-10+
InChIKeyWILARGPIFQDDLE-LICLKQGHSA-N
MW366.37 g/mol
LogP2.69
Rot. Bonds5

About 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 6489128) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID6489128
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1CO
InChIInChI=1S/C20H18N2O5/c1-12-17(10-13-3-8-18(27-2)15(9-13)11-23)19(24)22(21-12)16-6-4-14(5-7-16)20(25)26/h3-10,23H,11H2,1-2H3,(H,25,26)/b17-10+
InChIKeyWILARGPIFQDDLE-LICLKQGHSA-N
XLogP2.69
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.69
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

3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
4-[4-[[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1311684
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
[2-methoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] propanoate
CID 5454327
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7303759
4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 6489128) is 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1CO.
What is the InChIKey of 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is WILARGPIFQDDLE-LICLKQGHSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-17(10-13-3-8-18(27-2)15(9-13)11-23)19(24)22(21-12)16-6-4-14(5-7-16)20(25)26/h3-10,23H,11H2,1-2H3,(H,25,26)/b17-10+.
What are the key properties of 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 6489128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).