(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one

C22H18FN3O2 — CID 127053444

IUPAC(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cn(CC2CO2)c2ccccc12
InChIInChI=1S/C22H18FN3O2/c1-14-20(22(27)26(24-14)17-6-4-5-16(23)10-17)9-15-11-25(12-18-13-28-18)21-8-3-2-7-19(15)21/h2-11,18H,12-13H2,1H3/b20-9+
InChIKeyUGNKBECWYBJQQQ-AWQFTUOYSA-N
MW375.40 g/mol
LogP3.99
Rot. Bonds4

About (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one

(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one (PubChem CID 127053444) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one
PubChem CID127053444
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cn(CC2CO2)c2ccccc12
InChIInChI=1S/C22H18FN3O2/c1-14-20(22(27)26(24-14)17-6-4-5-16(23)10-17)9-15-11-25(12-18-13-28-18)21-8-3-2-7-19(15)21/h2-11,18H,12-13H2,1H3/b20-9+
InChIKeyUGNKBECWYBJQQQ-AWQFTUOYSA-N
XLogP3.99
TPSA50.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872754
(4E)-5-methyl-4-[[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]methylidene]-2-phenylpyrazol-3-one
CID 7316320
(5E)-5-[(1-ethylindol-3-yl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7328677
ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 4898008
(4Z)-4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126043733
(4E)-4-[[1-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 98199847
(4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6068954
5-methyl-2-phenyl-4-[[1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]methylidene]pyrazol-3-one
CID 4900102
(4Z)-4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037153
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
(4E)-2-(4-fluorophenyl)-4-[[1-[(2S)-2-hydroxy-3-(3-morpholin-4-ylpropylamino)propyl]indol-3-yl]methylidene]-5-methylpyrazol-3-one
CID 127053181

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one (CID 127053444) is (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one is CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cn(CC2CO2)c2ccccc12.
What is the InChIKey of (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one?
The InChIKey is UGNKBECWYBJQQQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-14-20(22(27)26(24-14)17-6-4-5-16(23)10-17)9-15-11-25(12-18-13-28-18)21-8-3-2-7-19(15)21/h2-11,18H,12-13H2,1H3/b20-9+.
What are the key properties of (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one?
(4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one has a molecular weight of 375.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-fluorophenyl)-5-methyl-4-[[1-(oxiran-2-ylmethyl)indol-3-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 127053444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).