5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione

C23H14BrN3O4 — CID 6530597

IUPAC5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1
InChIInChI=1S/C23H14BrN3O4/c1-12-18(23(30)27(26-12)15-5-3-14(24)4-6-15)11-16-7-9-20(31-16)13-2-8-17-19(10-13)22(29)25-21(17)28/h2-11H,1H3,(H,25,28,29)/b18-11+
InChIKeyHHAJCZXADJCZIE-WOJGMQOQSA-N
MW476.29 g/mol
LogP4.40
Rot. Bonds3

About 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione

5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione (PubChem CID 6530597) has the molecular formula C23H14BrN3O4 and a molecular weight of 476.29 g/mol. Its IUPAC name is 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione
PubChem CID6530597
Molecular FormulaC23H14BrN3O4
Molecular Weight476.29 g/mol
Exact Mass475.02
IUPAC Name5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1
InChIInChI=1S/C23H14BrN3O4/c1-12-18(23(30)27(26-12)15-5-3-14(24)4-6-15)11-16-7-9-20(31-16)13-2-8-17-19(10-13)22(29)25-21(17)28/h2-11H,1H3,(H,25,28,29)/b18-11+
InChIKeyHHAJCZXADJCZIE-WOJGMQOQSA-N
XLogP4.40
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 54.40
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1278105
5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 21214203
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
(4E)-2-(4-fluorophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 6522103
propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 16761326
4-[(4E)-4-[[5-(2-ethyl-1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1265935
(4E)-2-(3-bromophenyl)-5-methyl-4-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 45105359
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
(4Z)-5-methyl-4-[[5-(4-oxo-1,3-benzodioxin-7-yl)furan-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 50887952
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione?
The IUPAC name of 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione (CID 6530597) is 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione is CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1.
What is the InChIKey of 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione?
The InChIKey is HHAJCZXADJCZIE-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H14BrN3O4/c1-12-18(23(30)27(26-12)15-5-3-14(24)4-6-15)11-16-7-9-20(31-16)13-2-8-17-19(10-13)22(29)25-21(17)28/h2-11H,1H3,(H,25,28,29)/b18-11+.
What are the key properties of 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione?
5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione has a molecular weight of 476.29 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 6530597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).