methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate

C21H17FN2O3 — CID 4283171

IUPACmethyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
SMILESCOC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(C)=O
InChIInChI=1S/C21H17FN2O3/c1-14(25)19(21(26)27-2)12-16-13-24(18-6-4-3-5-7-18)23-20(16)15-8-10-17(22)11-9-15/h3-13H,1-2H3
InChIKeySBZCJRMSSJAZEI-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.82
Rot. Bonds5

About methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate

methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate (PubChem CID 4283171) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
PubChem CID4283171
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Namemethyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
SMILESCOC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(C)=O
InChIInChI=1S/C21H17FN2O3/c1-14(25)19(21(26)27-2)12-16-13-24(18-6-4-3-5-7-18)23-20(16)15-8-10-17(22)11-9-15/h3-13H,1-2H3
InChIKeySBZCJRMSSJAZEI-UHFFFAOYSA-N
XLogP3.82
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2377231
ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2309823
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
2-acetamido-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 152756141
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820366
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
The IUPAC name of methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate (CID 4283171) is methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
The canonical SMILES for methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate is COC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(C)=O.
What is the InChIKey of methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
The InChIKey is SBZCJRMSSJAZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-14(25)19(21(26)27-2)12-16-13-24(18-6-4-3-5-7-18)23-20(16)15-8-10-17(22)11-9-15/h3-13H,1-2H3.
What are the key properties of methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate has a molecular weight of 364.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 4283171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).