3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C24H15F3N2O6 — CID 1007407

IUPAC3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C(F)(F)F)o2)c1
InChIInChI=1S/C24H15F3N2O6/c1-34-23(33)15-6-2-4-13(10-15)19-9-8-17(35-19)12-18-20(24(25,26)27)28-29(21(18)30)16-7-3-5-14(11-16)22(31)32/h2-12H,1H3,(H,31,32)/b18-12-
InChIKeyRYXKZJIRTNQUKS-PDGQHHTCSA-N
MW484.39 g/mol
LogP4.78
Rot. Bonds5

About 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 1007407) has the molecular formula C24H15F3N2O6 and a molecular weight of 484.39 g/mol. Its IUPAC name is 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID1007407
Molecular FormulaC24H15F3N2O6
Molecular Weight484.39 g/mol
Exact Mass484.09
IUPAC Name3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C(F)(F)F)o2)c1
InChIInChI=1S/C24H15F3N2O6/c1-34-23(33)15-6-2-4-13(10-15)19-9-8-17(35-19)12-18-20(24(25,26)27)28-29(21(18)30)16-7-3-5-14(11-16)22(31)32/h2-12H,1H3,(H,31,32)/b18-12-
InChIKeyRYXKZJIRTNQUKS-PDGQHHTCSA-N
XLogP4.78
TPSA109.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.78
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]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 1007407) is 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C(F)(F)F)o2)c1.
What is the InChIKey of 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is RYXKZJIRTNQUKS-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H15F3N2O6/c1-34-23(33)15-6-2-4-13(10-15)19-9-8-17(35-19)12-18-20(24(25,26)27)28-29(21(18)30)16-7-3-5-14(11-16)22(31)32/h2-12H,1H3,(H,31,32)/b18-12-.
What are the key properties of 3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 484.39 g/mol, XLogP of 4.78, 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]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 1007407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).