(1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone

C20H19F3N2O — CID 10247939

IUPAC(1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCCCCCn1ncc2cc(C(=O)c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C20H19F3N2O/c1-2-3-4-10-25-18-9-8-15(11-16(18)13-24-25)19(26)14-6-5-7-17(12-14)20(21,22)23/h5-9,11-13H,2-4,10H2,1H3
InChIKeySXGUFZDDYVZIHS-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.48
Rot. Bonds6

About (1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone

(1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 10247939) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is (1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID10247939
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name(1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESCCCCCn1ncc2cc(C(=O)c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C20H19F3N2O/c1-2-3-4-10-25-18-9-8-15(11-16(18)13-24-25)19(26)14-6-5-7-17(12-14)20(21,22)23/h5-9,11-13H,2-4,10H2,1H3
InChIKeySXGUFZDDYVZIHS-UHFFFAOYSA-N
XLogP5.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.48
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-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 10247939) is (1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone is CCCCCn1ncc2cc(C(=O)c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of (1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is SXGUFZDDYVZIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-2-3-4-10-25-18-9-8-15(11-16(18)13-24-25)19(26)14-6-5-7-17(12-14)20(21,22)23/h5-9,11-13H,2-4,10H2,1H3.
What are the key properties of (1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone?
(1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 360.38 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentylindazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 10247939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).