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

C24H18N2O6 — CID 5345928

IUPAC3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1
InChIInChI=1S/C24H18N2O6/c1-14-20(22(27)26(25-14)18-8-4-6-16(12-18)23(28)29)13-19-9-10-21(32-19)15-5-3-7-17(11-15)24(30)31-2/h3-13H,1-2H3,(H,28,29)/b20-13-
InChIKeyDYAZSYUSRRURMU-MOSHPQCFSA-N
MW430.42 g/mol
LogP4.24
Rot. Bonds5

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

3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 5345928) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID5345928
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC Name3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1
InChIInChI=1S/C24H18N2O6/c1-14-20(22(27)26(25-14)18-8-4-6-16(12-18)23(28)29)13-19-9-10-21(32-19)15-5-3-7-17(11-15)24(30)31-2/h3-13H,1-2H3,(H,28,29)/b20-13-
InChIKeyDYAZSYUSRRURMU-MOSHPQCFSA-N
XLogP4.24
TPSA109.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 5345928) is 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)c1.
What is the InChIKey of 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is DYAZSYUSRRURMU-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H18N2O6/c1-14-20(22(27)26(25-14)18-8-4-6-16(12-18)23(28)29)13-19-9-10-21(32-19)15-5-3-7-17(11-15)24(30)31-2/h3-13H,1-2H3,(H,28,29)/b20-13-.
What are the key properties of 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 430.42 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5345928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).