3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C22H15BrN2O4 — CID 98063691

IUPAC3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C22H15BrN2O4/c1-13-19(12-18-9-10-20(29-18)14-5-7-16(23)8-6-14)21(26)25(24-13)17-4-2-3-15(11-17)22(27)28/h2-12H,1H3,(H,27,28)/b19-12+
InChIKeyJFPHNRQUQCPKSL-XDHOZWIPSA-N
MW451.28 g/mol
LogP5.21
Rot. Bonds4

About 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 98063691) has the molecular formula C22H15BrN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID98063691
Molecular FormulaC22H15BrN2O4
Molecular Weight451.28 g/mol
Exact Mass450.02
IUPAC Name3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C22H15BrN2O4/c1-13-19(12-18-9-10-20(29-18)14-5-7-16(23)8-6-14)21(26)25(24-13)17-4-2-3-15(11-17)22(27)28/h2-12H,1H3,(H,27,28)/b19-12+
InChIKeyJFPHNRQUQCPKSL-XDHOZWIPSA-N
XLogP5.21
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.21
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 98063691) is 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is JFPHNRQUQCPKSL-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H15BrN2O4/c1-13-19(12-18-9-10-20(29-18)14-5-7-16(23)8-6-14)21(26)25(24-13)17-4-2-3-15(11-17)22(27)28/h2-12H,1H3,(H,27,28)/b19-12+.
What are the key properties of 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 451.28 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 98063691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).