3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid

C26H20N4O4 — CID 143348825

IUPAC3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3Cc3ccccc3)o2)cn1
InChIInChI=1S/C26H20N4O4/c1-29-16-19(15-27-29)24-11-10-21(34-24)14-22-23(12-17-6-3-2-4-7-17)28-30(25(22)31)20-9-5-8-18(13-20)26(32)33/h2-11,13-16H,12H2,1H3,(H,32,33)/b22-14-
InChIKeyBHQUDOCMIUKJQW-HMAPJEAMSA-N
MW452.47 g/mol
LogP4.41
Rot. Bonds6

About 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid

3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 143348825) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID143348825
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCn1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3Cc3ccccc3)o2)cn1
InChIInChI=1S/C26H20N4O4/c1-29-16-19(15-27-29)24-11-10-21(34-24)14-22-23(12-17-6-3-2-4-7-17)28-30(25(22)31)20-9-5-8-18(13-20)26(32)33/h2-11,13-16H,12H2,1H3,(H,32,33)/b22-14-
InChIKeyBHQUDOCMIUKJQW-HMAPJEAMSA-N
XLogP4.41
TPSA100.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (CID 143348825) is 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is Cn1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3Cc3ccccc3)o2)cn1.
What is the InChIKey of 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is BHQUDOCMIUKJQW-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-29-16-19(15-27-29)24-11-10-21(34-24)14-22-23(12-17-6-3-2-4-7-17)28-30(25(22)31)20-9-5-8-18(13-20)26(32)33/h2-11,13-16H,12H2,1H3,(H,32,33)/b22-14-.
What are the key properties of 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 452.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-3-benzyl-4-[[5-(1-methylpyrazol-4-yl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 143348825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).