5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

C23H15ClN2O6 — CID 75072849

IUPAC5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-5-2-13(3-6-15)22(28)29)11-16-7-9-20(32-16)14-4-8-19(24)18(10-14)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyDECFAWZERNPQOF-UHFFFAOYSA-N
MW450.83 g/mol
LogP4.80
Rot. Bonds5

About 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid

5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 75072849) has the molecular formula C23H15ClN2O6 and a molecular weight of 450.83 g/mol. Its IUPAC name is 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID75072849
Molecular FormulaC23H15ClN2O6
Molecular Weight450.83 g/mol
Exact Mass450.06
IUPAC Name5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-5-2-13(3-6-15)22(28)29)11-16-7-9-20(32-16)14-4-8-19(24)18(10-14)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyDECFAWZERNPQOF-UHFFFAOYSA-N
XLogP4.80
TPSA120.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 54.80
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-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286
2-chloro-5-[5-[(Z)-[1-(4-ethoxycarbonylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5434011
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 158380041
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
(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-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5290263
4-[4-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1278105
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
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
4-[(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 2293309
4-[4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 2919525

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid (CID 75072849) is 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.
What is the InChIKey of 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is DECFAWZERNPQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-5-2-13(3-6-15)22(28)29)11-16-7-9-20(32-16)14-4-8-19(24)18(10-14)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31).
What are the key properties of 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid?
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 450.83 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 75072849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).