2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one

C15H11F3N2O3 — CID 172690956

IUPAC2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one
SMILESO=c1cc(OCCc2cn[nH]c2C(F)(F)F)oc2ccccc12
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)14-9(8-19-20-14)5-6-22-13-7-11(21)10-3-1-2-4-12(10)23-13/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyBRDFGWNHEGRWGM-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.16
Rot. Bonds4

About 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one

2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one (PubChem CID 172690956) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one.

Molecular Properties

Compound Name2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one
PubChem CID172690956
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one
SMILESO=c1cc(OCCc2cn[nH]c2C(F)(F)F)oc2ccccc12
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)14-9(8-19-20-14)5-6-22-13-7-11(21)10-3-1-2-4-12(10)23-13/h1-4,7-8H,5-6H2,(H,19,20)
InChIKeyBRDFGWNHEGRWGM-UHFFFAOYSA-N
XLogP3.16
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propoxychromen-4-one
CID 19038250
2-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]chromen-4-one
CID 172773424
4-benzyl-5-(trifluoromethyl)-1H-pyrazole
CID 121219370
3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
CID 2763521
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl (1R)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 94644609
(4-oxochromen-2-yl) acetate
CID 119083337
2-(hydroxymethyl)chromen-4-one
CID 12536095
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 86884798
2-(3-chloropropyl)chromen-4-one
CID 11127898
oxalic acid;[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanamine
CID 118993591
6-nitro-2-(2,2,2-trifluoroethoxy)chromen-4-one
CID 163366356
2-(1H-indazol-3-yl)chromen-4-one
CID 54413098

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one?
The IUPAC name of 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one (CID 172690956) is 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one.
What is the SMILES notation for 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one?
The canonical SMILES for 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one is O=c1cc(OCCc2cn[nH]c2C(F)(F)F)oc2ccccc12.
What is the InChIKey of 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one?
The InChIKey is BRDFGWNHEGRWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-15(17,18)14-9(8-19-20-14)5-6-22-13-7-11(21)10-3-1-2-4-12(10)23-13/h1-4,7-8H,5-6H2,(H,19,20).
What are the key properties of 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one?
2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one has a molecular weight of 324.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]chromen-4-one is sourced from PubChem (CID 172690956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).