4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid

C24H15F3N2O4 — CID 52945915

IUPAC4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(OC(F)(F)F)cc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C24H15F3N2O4/c25-24(26,27)33-19-12-10-18(11-13-19)29-22(30)20(21(28-29)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)23(31)32/h1-14H,(H,31,32)/b20-14-
InChIKeyCODVAOCBWRTXOE-ZHZULCJRSA-N
MW452.39 g/mol
LogP5.12
Rot. Bonds5

About 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid

4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid (PubChem CID 52945915) has the molecular formula C24H15F3N2O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid
PubChem CID52945915
Molecular FormulaC24H15F3N2O4
Molecular Weight452.39 g/mol
Exact Mass452.10
IUPAC Name4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(OC(F)(F)F)cc3)N=C2c2ccccc2)cc1
InChIInChI=1S/C24H15F3N2O4/c25-24(26,27)33-19-12-10-18(11-13-19)29-22(30)20(21(28-29)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)23(31)32/h1-14H,(H,31,32)/b20-14-
InChIKeyCODVAOCBWRTXOE-ZHZULCJRSA-N
XLogP5.12
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.12
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 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid (CID 52945915) is 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(OC(F)(F)F)cc3)N=C2c2ccccc2)cc1.
What is the InChIKey of 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid?
The InChIKey is CODVAOCBWRTXOE-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H15F3N2O4/c25-24(26,27)33-19-12-10-18(11-13-19)29-22(30)20(21(28-29)16-4-2-1-3-5-16)14-15-6-8-17(9-7-15)23(31)32/h1-14H,(H,31,32)/b20-14-.
What are the key properties of 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid?
4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid has a molecular weight of 452.39 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-oxo-3-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 52945915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).