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

C22H15N3O7 — CID 135519148

IUPAC3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIInChI=1S/C22H15N3O7/c1-12-17(21(27)24(23-12)14-4-2-3-13(9-14)22(28)29)11-16-6-8-20(32-16)18-10-15(25(30)31)5-7-19(18)26/h2-11,26H,1H3,(H,28,29)/b17-11-
InChIKeyHSPDXBGLNANXNI-BOPFTXTBSA-N
MW433.38 g/mol
LogP4.06
Rot. Bonds5

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

3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 135519148) has the molecular formula C22H15N3O7 and a molecular weight of 433.38 g/mol. Its IUPAC name is 3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID135519148
Molecular FormulaC22H15N3O7
Molecular Weight433.38 g/mol
Exact Mass433.09
IUPAC Name3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIInChI=1S/C22H15N3O7/c1-12-17(21(27)24(23-12)14-4-2-3-13(9-14)22(28)29)11-16-6-8-20(32-16)18-10-15(25(30)31)5-7-19(18)26/h2-11,26H,1H3,(H,28,29)/b17-11-
InChIKeyHSPDXBGLNANXNI-BOPFTXTBSA-N
XLogP4.06
TPSA146.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
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-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 145408591
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 6153361
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
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-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1221911
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 135519148) is 3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1.
What is the InChIKey of 3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is HSPDXBGLNANXNI-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H15N3O7/c1-12-17(21(27)24(23-12)14-4-2-3-13(9-14)22(28)29)11-16-6-8-20(32-16)18-10-15(25(30)31)5-7-19(18)26/h2-11,26H,1H3,(H,28,29)/b17-11-.
What are the key properties of 3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 433.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135519148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).