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

C22H15N3O6 — CID 50883608

IUPAC3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C22H15N3O6/c1-13-18(21(26)24(23-13)15-6-4-5-14(11-15)22(27)28)12-16-9-10-20(31-16)17-7-2-3-8-19(17)25(29)30/h2-12H,1H3,(H,27,28)/b18-12-
InChIKeyIYTBUDSOJQCOFT-PDGQHHTCSA-N
MW417.38 g/mol
LogP4.36
Rot. Bonds5

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

3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 50883608) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID50883608
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Name3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C22H15N3O6/c1-13-18(21(26)24(23-13)15-6-4-5-14(11-15)22(27)28)12-16-9-10-20(31-16)17-7-2-3-8-19(17)25(29)30/h2-12H,1H3,(H,27,28)/b18-12-
InChIKeyIYTBUDSOJQCOFT-PDGQHHTCSA-N
XLogP4.36
TPSA126.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.36
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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Related Compounds

3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135519148
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59455935
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 46254816
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
2-chloro-5-[(4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5290263
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (CID 50883608) is 3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is IYTBUDSOJQCOFT-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H15N3O6/c1-13-18(21(26)24(23-13)15-6-4-5-14(11-15)22(27)28)12-16-9-10-20(31-16)17-7-2-3-8-19(17)25(29)30/h2-12H,1H3,(H,27,28)/b18-12-.
What are the key properties of 3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 417.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50883608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).