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

C23H17N3O6 — CID 59455935

IUPAC4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C23H17N3O6/c1-13-3-9-20(26(30)31)19(11-13)21-10-8-17(32-21)12-18-14(2)24-25(22(18)27)16-6-4-15(5-7-16)23(28)29/h3-12H,1-2H3,(H,28,29)/b18-12-
InChIKeyBIGZHIAAROLPGV-PDGQHHTCSA-N
MW431.40 g/mol
LogP4.67
Rot. Bonds5

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

4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 59455935) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID59455935
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C23H17N3O6/c1-13-3-9-20(26(30)31)19(11-13)21-10-8-17(32-21)12-18-14(2)24-25(22(18)27)16-6-4-15(5-7-16)23(28)29/h3-12H,1-2H3,(H,28,29)/b18-12-
InChIKeyBIGZHIAAROLPGV-PDGQHHTCSA-N
XLogP4.67
TPSA126.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.67
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)-3-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883608
CID 160781978
CID 160781978
4-[(4E)-4-[[5-(2-ethyl-1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1265935
4-[4-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1278105
3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135519148
(4E)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 46254816
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 1304739
(4Z)-4-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650667
4-[(4Z)-3-methyl-5-oxo-4-[[5-(3-oxo-1,2-dihydroinden-4-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 155537172
4-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1371947
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 6153361

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (CID 59455935) is 4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)ccc2[N+](=O)[O-])o1.
What is the InChIKey of 4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is BIGZHIAAROLPGV-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-13-3-9-20(26(30)31)19(11-13)21-10-8-17(32-21)12-18-14(2)24-25(22(18)27)16-6-4-15(5-7-16)23(28)29/h3-12H,1-2H3,(H,28,29)/b18-12-.
What are the key properties of 4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 431.40 g/mol, XLogP of 4.67, 5 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-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59455935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).