ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate

C22H19BrN2O3 — CID 2309823

IUPACethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C22H19BrN2O3/c1-3-28-22(27)20(15(2)26)13-17-14-25(19-7-5-4-6-8-19)24-21(17)16-9-11-18(23)12-10-16/h4-14H,3H2,1-2H3/b20-13+
InChIKeyAJXWRJDDXBWXFI-DEDYPNTBSA-N
MW439.31 g/mol
LogP4.84
Rot. Bonds6

About ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate

ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate (PubChem CID 2309823) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
PubChem CID2309823
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Nameethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C22H19BrN2O3/c1-3-28-22(27)20(15(2)26)13-17-14-25(19-7-5-4-6-8-19)24-21(17)16-9-11-18(23)12-10-16/h4-14H,3H2,1-2H3/b20-13+
InChIKeyAJXWRJDDXBWXFI-DEDYPNTBSA-N
XLogP4.84
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.84
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
diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920
methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 4283171
2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 1340560
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate
CID 44614839
(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2345559
(NZ)-N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 5399521
2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3882303
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate (CID 2309823) is ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
The InChIKey is AJXWRJDDXBWXFI-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-3-28-22(27)20(15(2)26)13-17-14-25(19-7-5-4-6-8-19)24-21(17)16-9-11-18(23)12-10-16/h4-14H,3H2,1-2H3/b20-13+.
What are the key properties of ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate has a molecular weight of 439.31 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 2309823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).