4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C24H22N4O3 — CID 6489123

IUPAC4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C24H22N4O3/c1-15-21(17(3)27(25-15)14-18-7-5-4-6-8-18)13-22-16(2)26-28(23(22)29)20-11-9-19(10-12-20)24(30)31/h4-13H,14H2,1-3H3,(H,30,31)/b22-13+
InChIKeyHPTPMBFJZUJCDW-LPYMAVHISA-N
MW414.47 g/mol
LogP4.05
Rot. Bonds5

About 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 6489123) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID6489123
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C24H22N4O3/c1-15-21(17(3)27(25-15)14-18-7-5-4-6-8-18)13-22-16(2)26-28(23(22)29)20-11-9-19(10-12-20)24(30)31/h4-13H,14H2,1-3H3,(H,30,31)/b22-13+
InChIKeyHPTPMBFJZUJCDW-LPYMAVHISA-N
XLogP4.05
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 6489123) is 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is HPTPMBFJZUJCDW-LPYMAVHISA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-21(17(3)27(25-15)14-18-7-5-4-6-8-18)13-22-16(2)26-28(23(22)29)20-11-9-19(10-12-20)24(30)31/h4-13H,14H2,1-3H3,(H,30,31)/b22-13+.
What are the key properties of 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 414.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 6489123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).