3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid

C27H22N4O4 — CID 2333862

IUPAC3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(CCC(=O)O)N=C2c2ccccc2)o1
InChIInChI=1S/C27H22N4O4/c1-18-12-13-23(35-18)26-20(17-31(29-26)21-10-6-3-7-11-21)16-22-25(19-8-4-2-5-9-19)28-30(27(22)34)15-14-24(32)33/h2-13,16-17H,14-15H2,1H3,(H,32,33)/b22-16-
InChIKeyTZHNEDJWWBSTNE-JWGURIENSA-N
MW466.50 g/mol
LogP4.55
Rot. Bonds7

About 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid

3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid (PubChem CID 2333862) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid
PubChem CID2333862
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(CCC(=O)O)N=C2c2ccccc2)o1
InChIInChI=1S/C27H22N4O4/c1-18-12-13-23(35-18)26-20(17-31(29-26)21-10-6-3-7-11-21)16-22-25(19-8-4-2-5-9-19)28-30(27(22)34)15-14-24(32)33/h2-13,16-17H,14-15H2,1H3,(H,32,33)/b22-16-
InChIKeyTZHNEDJWWBSTNE-JWGURIENSA-N
XLogP4.55
TPSA100.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.55
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'}

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Related Compounds

5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1351608
3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
CID 818637
(NE)-N-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5337245
(5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2218123
2-(2,4-dinitrophenyl)-5-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]pyrazol-3-one
CID 154774377
(4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 6221278
2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 171350201
N-[(Z)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126395714
(E)-N-cyclopropyl-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 36842749
4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 4700191
(4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 44615339
(2-hydroxyphenyl)-[4-[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55849955

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid (CID 2333862) is 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(CCC(=O)O)N=C2c2ccccc2)o1.
What is the InChIKey of 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid?
The InChIKey is TZHNEDJWWBSTNE-JWGURIENSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-18-12-13-23(35-18)26-20(17-31(29-26)21-10-6-3-7-11-21)16-22-25(19-8-4-2-5-9-19)28-30(27(22)34)15-14-24(32)33/h2-13,16-17H,14-15H2,1H3,(H,32,33)/b22-16-.
What are the key properties of 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid?
3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid has a molecular weight of 466.50 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2333862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).