5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid

C22H14Cl2N2O5 — CID 50885149

IUPAC5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid
SMILESCC1=NN(c2ccc(O)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C22H14Cl2N2O5/c1-11-16(10-14-4-7-20(31-14)15-5-2-12(23)8-18(15)24)21(28)26(25-11)13-3-6-19(27)17(9-13)22(29)30/h2-10,27H,1H3,(H,29,30)/b16-10-
InChIKeyNPZZEVALKNZZLM-YBEGLDIGSA-N
MW457.27 g/mol
LogP5.46
Rot. Bonds4

About 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid

5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 50885149) has the molecular formula C22H14Cl2N2O5 and a molecular weight of 457.27 g/mol. Its IUPAC name is 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid
PubChem CID50885149
Molecular FormulaC22H14Cl2N2O5
Molecular Weight457.27 g/mol
Exact Mass456.03
IUPAC Name5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid
SMILESCC1=NN(c2ccc(O)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C22H14Cl2N2O5/c1-11-16(10-14-4-7-20(31-14)15-5-2-12(23)8-18(15)24)21(28)26(25-11)13-3-6-19(27)17(9-13)22(29)30/h2-10,27H,1H3,(H,29,30)/b16-10-
InChIKeyNPZZEVALKNZZLM-YBEGLDIGSA-N
XLogP5.46
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.27
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5290263
2-chloro-5-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126045649
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6505392
5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 21214203
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-(3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 50884279
2-chloro-5-[5-[(Z)-[1-(4-ethoxycarbonylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5434011
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054

Frequently Asked Questions

What is the IUPAC name of 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid (CID 50885149) is 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid is CC1=NN(c2ccc(O)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is NPZZEVALKNZZLM-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H14Cl2N2O5/c1-11-16(10-14-4-7-20(31-14)15-5-2-12(23)8-18(15)24)21(28)26(25-11)13-3-6-19(27)17(9-13)22(29)30/h2-10,27H,1H3,(H,29,30)/b16-10-.
What are the key properties of 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid?
5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 457.27 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 50885149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).