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

C23H17N3O6 — CID 5346779

IUPAC3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C23H17N3O6/c1-13-6-7-17(26(30)31)11-19(13)21-9-8-18(32-21)12-20-14(2)24-25(22(20)27)16-5-3-4-15(10-16)23(28)29/h3-12H,1-2H3,(H,28,29)/b20-12-
InChIKeyKAISSFWKQPAQLD-NDENLUEZSA-N
MW431.40 g/mol
LogP4.67
Rot. Bonds5

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

3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 5346779) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is 3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID5346779
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C23H17N3O6/c1-13-6-7-17(26(30)31)11-19(13)21-9-8-18(32-21)12-20-14(2)24-25(22(20)27)16-5-3-4-15(10-16)23(28)29/h3-12H,1-2H3,(H,28,29)/b20-12-
InChIKeyKAISSFWKQPAQLD-NDENLUEZSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (CID 5346779) is 3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1.
What is the InChIKey of 3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is KAISSFWKQPAQLD-NDENLUEZSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-13-6-7-17(26(30)31)11-19(13)21-9-8-18(32-21)12-20-14(2)24-25(22(20)27)16-5-3-4-15(10-16)23(28)29/h3-12H,1-2H3,(H,28,29)/b20-12-.
What are the key properties of 3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-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 3-[(4Z)-3-methyl-4-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5346779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).