5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

C22H14BrFN2O4 — CID 21214203

IUPAC5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIInChI=1S/C22H14BrFN2O4/c1-12-18(21(27)26(25-12)15-5-3-14(24)4-6-15)11-16-7-9-20(30-16)17-8-2-13(23)10-19(17)22(28)29/h2-11H,1H3,(H,28,29)/b18-11-
InChIKeyTXTFTRGPHKSTDH-WQRHYEAKSA-N
MW469.27 g/mol
LogP5.35
Rot. Bonds4

About 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 21214203) has the molecular formula C22H14BrFN2O4 and a molecular weight of 469.27 g/mol. Its IUPAC name is 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID21214203
Molecular FormulaC22H14BrFN2O4
Molecular Weight469.27 g/mol
Exact Mass468.01
IUPAC Name5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIInChI=1S/C22H14BrFN2O4/c1-12-18(21(27)26(25-12)15-5-3-14(24)4-6-15)11-16-7-9-20(30-16)17-8-2-13(23)10-19(17)22(28)29/h2-11H,1H3,(H,28,29)/b18-11-
InChIKeyTXTFTRGPHKSTDH-WQRHYEAKSA-N
XLogP5.35
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.27
LogP ≤ 55.35
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 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 21214203) is 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1.
What is the InChIKey of 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is TXTFTRGPHKSTDH-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H14BrFN2O4/c1-12-18(21(27)26(25-12)15-5-3-14(24)4-6-15)11-16-7-9-20(30-16)17-8-2-13(23)10-19(17)22(28)29/h2-11H,1H3,(H,28,29)/b18-11-.
What are the key properties of 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 469.27 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 21214203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).