3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

C22H15ClN2O4 — CID 6505392

IUPAC3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H15ClN2O4/c1-13-19(21(26)25(24-13)17-7-3-6-16(23)11-17)12-18-8-9-20(29-18)14-4-2-5-15(10-14)22(27)28/h2-12H,1H3,(H,27,28)/b19-12+
InChIKeyPVAQTRICAKHWDZ-XDHOZWIPSA-N
MW406.83 g/mol
LogP5.10
Rot. Bonds4

About 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6505392) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID6505392
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC Name3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H15ClN2O4/c1-13-19(21(26)25(24-13)17-7-3-6-16(23)11-17)12-18-8-9-20(29-18)14-4-2-5-15(10-14)22(27)28/h2-12H,1H3,(H,27,28)/b19-12+
InChIKeyPVAQTRICAKHWDZ-XDHOZWIPSA-N
XLogP5.10
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
CID 5430014
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943
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
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 1304739
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
benzyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50885528
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 5442551
2-chloro-5-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 6505392) is 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is PVAQTRICAKHWDZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c1-13-19(21(26)25(24-13)17-7-3-6-16(23)11-17)12-18-8-9-20(29-18)14-4-2-5-15(10-14)22(27)28/h2-12H,1H3,(H,27,28)/b19-12+.
What are the key properties of 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 406.83 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6505392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).