4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide

C25H16F3N3O — CID 10025749

IUPAC4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C25H16F3N3O/c26-25(27,28)22-14-21(31(30-22)18-11-9-15(10-12-18)24(29)32)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-14H,(H2,29,32)
InChIKeySJMMMOBFILDGOV-UHFFFAOYSA-N
MW431.42 g/mol
LogP5.96
Rot. Bonds3

About 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide

4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 10025749) has the molecular formula C25H16F3N3O and a molecular weight of 431.42 g/mol. Its IUPAC name is 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID10025749
Molecular FormulaC25H16F3N3O
Molecular Weight431.42 g/mol
Exact Mass431.12
IUPAC Name4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C25H16F3N3O/c26-25(27,28)22-14-21(31(30-22)18-11-9-15(10-12-18)24(29)32)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-14H,(H2,29,32)
InChIKeySJMMMOBFILDGOV-UHFFFAOYSA-N
XLogP5.96
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 10025749) is 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide is NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is SJMMMOBFILDGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O/c26-25(27,28)22-14-21(31(30-22)18-11-9-15(10-12-18)24(29)32)23-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)23/h1-14H,(H2,29,32).
What are the key properties of 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 431.42 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-anthracen-9-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 10025749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).