2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

C26H18F3N3O — CID 10972315

IUPAC2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
SMILESNC(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C26H18F3N3O/c27-26(28,29)20-5-3-6-21(14-20)32-15-19(13-24(30)33)25(31-32)18-10-11-23-17(12-18)9-8-16-4-1-2-7-22(16)23/h1-12,14-15H,13H2,(H2,30,33)
InChIKeyVFINNFHMECOHFB-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.89
Rot. Bonds4

About 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide

2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (PubChem CID 10972315) has the molecular formula C26H18F3N3O and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
PubChem CID10972315
Molecular FormulaC26H18F3N3O
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
SMILESNC(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C26H18F3N3O/c27-26(28,29)20-5-3-6-21(14-20)32-15-19(13-24(30)33)25(31-32)18-10-11-23-17(12-18)9-8-16-4-1-2-7-22(16)23/h1-12,14-15H,13H2,(H2,30,33)
InChIKeyVFINNFHMECOHFB-UHFFFAOYSA-N
XLogP5.89
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The IUPAC name of 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide (CID 10972315) is 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is NC(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
The InChIKey is VFINNFHMECOHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O/c27-26(28,29)20-5-3-6-21(14-20)32-15-19(13-24(30)33)25(31-32)18-10-11-23-17(12-18)9-8-16-4-1-2-7-22(16)23/h1-12,14-15H,13H2,(H2,30,33).
What are the key properties of 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide?
2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide has a molecular weight of 445.44 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenanthren-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 10972315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).