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

C23H18N2O4 — CID 22306611

IUPAC4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C23H18N2O4/c1-14-3-9-18(10-4-14)25-22(26)20(15(2)24-25)13-19-11-12-21(29-19)16-5-7-17(8-6-16)23(27)28/h3-13H,1-2H3,(H,27,28)/b20-13+
InChIKeyGAGRGCXCIHIAGE-DEDYPNTBSA-N
MW386.41 g/mol
LogP4.76
Rot. Bonds4

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

4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 22306611) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID22306611
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C23H18N2O4/c1-14-3-9-18(10-4-14)25-22(26)20(15(2)24-25)13-19-11-12-21(29-19)16-5-7-17(8-6-16)23(27)28/h3-13H,1-2H3,(H,27,28)/b20-13+
InChIKeyGAGRGCXCIHIAGE-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 22306611) is 4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is GAGRGCXCIHIAGE-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-14-3-9-18(10-4-14)25-22(26)20(15(2)24-25)13-19-11-12-21(29-19)16-5-7-17(8-6-16)23(27)28/h3-13H,1-2H3,(H,27,28)/b20-13+.
What are the key properties of 4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-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 4-[5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 22306611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).