2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one

C13H7F3N2O2 — CID 2823475

IUPAC2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one
SMILESO=c1cc(-n2ccc(C(F)(F)F)n2)oc2ccccc12
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)11-5-6-18(17-11)12-7-9(19)8-3-1-2-4-10(8)20-12/h1-7H
InChIKeyKIWPWBHVELRJSP-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.00
Rot. Bonds1

About 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one

2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one (PubChem CID 2823475) has the molecular formula C13H7F3N2O2 and a molecular weight of 280.21 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one
PubChem CID2823475
Molecular FormulaC13H7F3N2O2
Molecular Weight280.21 g/mol
Exact Mass280.05
IUPAC Name2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one
SMILESO=c1cc(-n2ccc(C(F)(F)F)n2)oc2ccccc12
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)11-5-6-18(17-11)12-7-9(19)8-3-1-2-4-10(8)20-12/h1-7H
InChIKeyKIWPWBHVELRJSP-UHFFFAOYSA-N
XLogP3.00
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one?
The IUPAC name of 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one (CID 2823475) is 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one?
The canonical SMILES for 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one is O=c1cc(-n2ccc(C(F)(F)F)n2)oc2ccccc12.
What is the InChIKey of 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one?
The InChIKey is KIWPWBHVELRJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2/c14-13(15,16)11-5-6-18(17-11)12-7-9(19)8-3-1-2-4-10(8)20-12/h1-7H.
What are the key properties of 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one?
2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one has a molecular weight of 280.21 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)pyrazol-1-yl]chromen-4-one is sourced from PubChem (CID 2823475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).