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

C16H11N3O6 — CID 6006293

IUPAC4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H11N3O6/c1-9-13(8-12-6-7-14(25-12)19(23)24)15(20)18(17-9)11-4-2-10(3-5-11)16(21)22/h2-8H,1H3,(H,21,22)/b13-8-
InChIKeyPXVCMNMIWGEPNV-JYRVWZFOSA-N
MW341.28 g/mol
LogP2.69
Rot. Bonds4

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

4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 6006293) has the molecular formula C16H11N3O6 and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID6006293
Molecular FormulaC16H11N3O6
Molecular Weight341.28 g/mol
Exact Mass341.06
IUPAC Name4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H11N3O6/c1-9-13(8-12-6-7-14(25-12)19(23)24)15(20)18(17-9)11-4-2-10(3-5-11)16(21)22/h2-8H,1H3,(H,21,22)/b13-8-
InChIKeyPXVCMNMIWGEPNV-JYRVWZFOSA-N
XLogP2.69
TPSA126.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.69
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid (CID 6006293) is 4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is PXVCMNMIWGEPNV-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H11N3O6/c1-9-13(8-12-6-7-14(25-12)19(23)24)15(20)18(17-9)11-4-2-10(3-5-11)16(21)22/h2-8H,1H3,(H,21,22)/b13-8-.
What are the key properties of 4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 341.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-methyl-4-[(5-nitrofuran-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 6006293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).