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

C23H22N2O4 — CID 2377231

IUPACethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C23H22N2O4/c1-4-29-23(27)21(16(2)26)14-18-15-25(19-8-6-5-7-9-19)24-22(18)17-10-12-20(28-3)13-11-17/h5-15H,4H2,1-3H3/b21-14+
InChIKeyFYNMQKSSFYTHPY-KGENOOAVSA-N
MW390.44 g/mol
LogP4.08
Rot. Bonds7

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

ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate (PubChem CID 2377231) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
PubChem CID2377231
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Nameethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)C(C)=O
InChIInChI=1S/C23H22N2O4/c1-4-29-23(27)21(16(2)26)14-18-15-25(19-8-6-5-7-9-19)24-22(18)17-10-12-20(28-3)13-11-17/h5-15H,4H2,1-3H3/b21-14+
InChIKeyFYNMQKSSFYTHPY-KGENOOAVSA-N
XLogP4.08
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920
ethyl (2E)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 2309823
methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate
CID 4283171
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
(2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-methoxyphenyl)-4-oxobutanehydrazide
CID 16743118
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoate
CID 44614839
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate (CID 2377231) is ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
The InChIKey is FYNMQKSSFYTHPY-KGENOOAVSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-4-29-23(27)21(16(2)26)14-18-15-25(19-8-6-5-7-9-19)24-22(18)17-10-12-20(28-3)13-11-17/h5-15H,4H2,1-3H3/b21-14+.
What are the key properties of ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate?
ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate has a molecular weight of 390.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 2377231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).