1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one

C20H19F3N2O — CID 4190049

IUPAC1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one
SMILESCCCCCC(=O)n1nc(-c2ccc3ccccc3c2)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O/c1-2-3-4-9-19(26)25-18(20(21,22)23)13-17(24-25)16-11-10-14-7-5-6-8-15(14)12-16/h5-8,10-13H,2-4,9H2,1H3
InChIKeyXNKBWEFYMIPOJK-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.94
Rot. Bonds5

About 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one

1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one (PubChem CID 4190049) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one
PubChem CID4190049
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one
SMILESCCCCCC(=O)n1nc(-c2ccc3ccccc3c2)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O/c1-2-3-4-9-19(26)25-18(20(21,22)23)13-17(24-25)16-11-10-14-7-5-6-8-15(14)12-16/h5-8,10-13H,2-4,9H2,1H3
InChIKeyXNKBWEFYMIPOJK-UHFFFAOYSA-N
XLogP5.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one?
The IUPAC name of 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one (CID 4190049) is 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one.
What is the SMILES notation for 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one?
The canonical SMILES for 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one is CCCCCC(=O)n1nc(-c2ccc3ccccc3c2)cc1C(F)(F)F.
What is the InChIKey of 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one?
The InChIKey is XNKBWEFYMIPOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-2-3-4-9-19(26)25-18(20(21,22)23)13-17(24-25)16-11-10-14-7-5-6-8-15(14)12-16/h5-8,10-13H,2-4,9H2,1H3.
What are the key properties of 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one?
1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one has a molecular weight of 360.38 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]hexan-1-one is sourced from PubChem (CID 4190049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).