2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid

C23H18N2O4 — CID 5430608

IUPAC2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C)c(C(=O)O)c2)o1
InChIInChI=1S/C23H18N2O4/c1-14-8-9-16(12-19(14)23(27)28)21-11-10-18(29-21)13-20-15(2)24-25(22(20)26)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,28)/b20-13+
InChIKeyAATWKLVUXYLCNY-DEDYPNTBSA-N
MW386.41 g/mol
LogP4.76
Rot. Bonds4

About 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid

2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 5430608) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID5430608
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C)c(C(=O)O)c2)o1
InChIInChI=1S/C23H18N2O4/c1-14-8-9-16(12-19(14)23(27)28)21-11-10-18(29-21)13-20-15(2)24-25(22(20)26)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,28)/b20-13+
InChIKeyAATWKLVUXYLCNY-DEDYPNTBSA-N
XLogP4.76
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-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 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 5430608) is 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C)c(C(=O)O)c2)o1.
What is the InChIKey of 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is AATWKLVUXYLCNY-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-14-8-9-16(12-19(14)23(27)28)21-11-10-18(29-21)13-20-15(2)24-25(22(20)26)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,27,28)/b20-13+.
What are the key properties of 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid?
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 386.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5430608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).