4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid

C28H18F3N3O2 — CID 171358278

IUPAC4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/c3ccc(C(F)(F)F)cc3)c(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C28H18F3N3O2/c29-28(30,31)23-9-11-24(12-10-23)32-16-22-17-34(25-13-7-19(8-14-25)27(35)36)33-26(22)21-6-5-18-3-1-2-4-20(18)15-21/h1-17H,(H,35,36)/b32-16+
InChIKeyDLZWQCCQJDDDLF-KPGMTVGESA-N
MW485.47 g/mol
LogP7.16
Rot. Bonds5

About 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid

4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid (PubChem CID 171358278) has the molecular formula C28H18F3N3O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid
PubChem CID171358278
Molecular FormulaC28H18F3N3O2
Molecular Weight485.47 g/mol
Exact Mass485.14
IUPAC Name4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/c3ccc(C(F)(F)F)cc3)c(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C28H18F3N3O2/c29-28(30,31)23-9-11-24(12-10-23)32-16-22-17-34(25-13-7-19(8-14-25)27(35)36)33-26(22)21-6-5-18-3-1-2-4-20(18)15-21/h1-17H,(H,35,36)/b32-16+
InChIKeyDLZWQCCQJDDDLF-KPGMTVGESA-N
XLogP7.16
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid (CID 171358278) is 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(/C=N/c3ccc(C(F)(F)F)cc3)c(-c3ccc4ccccc4c3)n2)cc1.
What is the InChIKey of 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid?
The InChIKey is DLZWQCCQJDDDLF-KPGMTVGESA-N. The full InChI is InChI=1S/C28H18F3N3O2/c29-28(30,31)23-9-11-24(12-10-23)32-16-22-17-34(25-13-7-19(8-14-25)27(35)36)33-26(22)21-6-5-18-3-1-2-4-20(18)15-21/h1-17H,(H,35,36)/b32-16+.
What are the key properties of 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid?
4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid has a molecular weight of 485.47 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 171358278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).