(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one

C23H15BrN2O4 — CID 45105359

IUPAC(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1
InChIInChI=1S/C23H15BrN2O4/c1-13-19(22(27)26(25-13)17-4-2-3-16(24)10-17)11-18-7-8-21(30-18)14-5-6-15-12-29-23(28)20(15)9-14/h2-11H,12H2,1H3/b19-11+
InChIKeyBZKYUKUQOUJDEJ-YBFXNURJSA-N
MW463.29 g/mol
LogP5.19
Rot. Bonds3

About (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one

(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one (PubChem CID 45105359) has the molecular formula C23H15BrN2O4 and a molecular weight of 463.29 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
PubChem CID45105359
Molecular FormulaC23H15BrN2O4
Molecular Weight463.29 g/mol
Exact Mass462.02
IUPAC Name(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1
InChIInChI=1S/C23H15BrN2O4/c1-13-19(22(27)26(25-13)17-4-2-3-16(24)10-17)11-18-7-8-21(30-18)14-5-6-15-12-29-23(28)20(15)9-14/h2-11H,12H2,1H3/b19-11+
InChIKeyBZKYUKUQOUJDEJ-YBFXNURJSA-N
XLogP5.19
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.29
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 6522103
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 5442551
4-[(4E)-3-methyl-5-oxo-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 21215081
(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 50887952
prop-2-enyl 5-[5-[[1-(3-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 3116341
5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione
CID 6530597
(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 7341819
(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 21214076
3-[(4E)-4-[[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50888185
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one (CID 45105359) is (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one is CC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1.
What is the InChIKey of (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?
The InChIKey is BZKYUKUQOUJDEJ-YBFXNURJSA-N. The full InChI is InChI=1S/C23H15BrN2O4/c1-13-19(22(27)26(25-13)17-4-2-3-16(24)10-17)11-18-7-8-21(30-18)14-5-6-15-12-29-23(28)20(15)9-14/h2-11H,12H2,1H3/b19-11+.
What are the key properties of (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one?
(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one has a molecular weight of 463.29 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 45105359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).