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

C15H11BrN2O2 — CID 3582505

IUPAC4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H11BrN2O2/c1-9-13(15(19)18-17-9)8-12-6-7-14(20-12)10-2-4-11(16)5-3-10/h2-8H,1H3,(H,18,19)
InChIKeyHTJCXNSMYSGJKY-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.60
Rot. Bonds2

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

4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one (PubChem CID 3582505) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
PubChem CID3582505
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCC1=NNC(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H11BrN2O2/c1-9-13(15(19)18-17-9)8-12-6-7-14(20-12)10-2-4-11(16)5-3-10/h2-8H,1H3,(H,18,19)
InChIKeyHTJCXNSMYSGJKY-UHFFFAOYSA-N
XLogP3.60
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 50883636
5-[5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]isoindole-1,3-dione
CID 6530597
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4645843
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1007648
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1H-indol-2-one
CID 4838804
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 6375058
5-(4-bromophenyl)furan-2-carbaldehyde
CID 619577
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135487160
propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 16761326
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
(6Z)-6-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-imino-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6511434

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one (CID 3582505) is 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one is CC1=NNC(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
The InChIKey is HTJCXNSMYSGJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c1-9-13(15(19)18-17-9)8-12-6-7-14(20-12)10-2-4-11(16)5-3-10/h2-8H,1H3,(H,18,19).
What are the key properties of 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one?
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one has a molecular weight of 331.17 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 3582505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).