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

C22H25N3O6 — CID 59952825

IUPAC4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOCCN(CCOC)c1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)o1
InChIInChI=1S/C22H25N3O6/c1-15-19(21(26)25(23-15)17-6-4-16(5-7-17)22(27)28)14-18-8-9-20(31-18)24(10-12-29-2)11-13-30-3/h4-9,14H,10-13H2,1-3H3,(H,27,28)/b19-14-
InChIKeyTWNFJSKWNVKNLP-RGEXLXHISA-N
MW427.46 g/mol
LogP2.88
Rot. Bonds10

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

4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 59952825) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID59952825
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOCCN(CCOC)c1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)o1
InChIInChI=1S/C22H25N3O6/c1-15-19(21(26)25(23-15)17-6-4-16(5-7-17)22(27)28)14-18-8-9-20(31-18)24(10-12-29-2)11-13-30-3/h4-9,14H,10-13H2,1-3H3,(H,27,28)/b19-14-
InChIKeyTWNFJSKWNVKNLP-RGEXLXHISA-N
XLogP2.88
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-[[5-(diethylamino)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 91988886
4-[4-[[5-(diethylamino)thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71063455
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
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
4-[4-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1278105
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 1304739
4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane
CID 165087693
4-[(4Z)-4-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;ethane
CID 143348921
4-[(4Z)-3-methyl-4-[[5-(5-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59455935
sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
CID 59051004
4-[(4Z)-3-methyl-5-oxo-4-[[5-(3-oxo-1,2-dihydroinden-4-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 155537172
(4E)-4-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 59952825) is 4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COCCN(CCOC)c1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is TWNFJSKWNVKNLP-RGEXLXHISA-N. The full InChI is InChI=1S/C22H25N3O6/c1-15-19(21(26)25(23-15)17-6-4-16(5-7-17)22(27)28)14-18-8-9-20(31-18)24(10-12-29-2)11-13-30-3/h4-9,14H,10-13H2,1-3H3,(H,27,28)/b19-14-.
What are the key properties of 4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 427.46 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59952825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).