5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

C23H12BrF3N2O6 — CID 5499839

IUPAC5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1
InChIInChI=1S/C23H12BrF3N2O6/c24-12-4-6-15(16(9-12)22(33)34)18-7-5-14(35-18)10-17-19(23(25,26)27)28-29(20(17)30)13-3-1-2-11(8-13)21(31)32/h1-10H,(H,31,32)(H,33,34)/b17-10-
InChIKeyCDPPDRJSGHLYJL-YVLHZVERSA-N
MW549.26 g/mol
LogP5.45
Rot. Bonds5

About 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 5499839) has the molecular formula C23H12BrF3N2O6 and a molecular weight of 549.26 g/mol. Its IUPAC name is 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID5499839
Molecular FormulaC23H12BrF3N2O6
Molecular Weight549.26 g/mol
Exact Mass547.98
IUPAC Name5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1
InChIInChI=1S/C23H12BrF3N2O6/c24-12-4-6-15(16(9-12)22(33)34)18-7-5-14(35-18)10-17-19(23(25,26)27)28-29(20(17)30)13-3-1-2-11(8-13)21(31)32/h1-10H,(H,31,32)(H,33,34)/b17-10-
InChIKeyCDPPDRJSGHLYJL-YVLHZVERSA-N
XLogP5.45
TPSA120.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.26
LogP ≤ 55.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 5499839) is 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1.
What is the InChIKey of 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is CDPPDRJSGHLYJL-YVLHZVERSA-N. The full InChI is InChI=1S/C23H12BrF3N2O6/c24-12-4-6-15(16(9-12)22(33)34)18-7-5-14(35-18)10-17-19(23(25,26)27)28-29(20(17)30)13-3-1-2-11(8-13)21(31)32/h1-10H,(H,31,32)(H,33,34)/b17-10-.
What are the key properties of 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 549.26 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-[(Z)-[1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 5499839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).