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

C13H7F3N2O2 — CID 172716694

IUPAC3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cn[nH]c2)c(C(F)(F)F)oc2ccccc12
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)12-10(7-5-17-18-6-7)11(19)8-3-1-2-4-9(8)20-12/h1-6H,(H,17,18)
InChIKeyFYMJIXLNQMSHCC-UHFFFAOYSA-N
MW280.20 g/mol
LogP3.20
Rot. Bonds1

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

3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 172716694) has the molecular formula C13H7F3N2O2 and a molecular weight of 280.20 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
PubChem CID172716694
Molecular FormulaC13H7F3N2O2
Molecular Weight280.20 g/mol
Exact Mass280.05
IUPAC Name3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cn[nH]c2)c(C(F)(F)F)oc2ccccc12
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)12-10(7-5-17-18-6-7)11(19)8-3-1-2-4-9(8)20-12/h1-6H,(H,17,18)
InChIKeyFYMJIXLNQMSHCC-UHFFFAOYSA-N
XLogP3.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
CID 132473014
2-(3-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid
CID 139491234
2-(4-fluorophenoxy)-5-(1H-pyrazol-4-yl)benzoic acid
CID 139491235
7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
CID 164603786
2-Trifluoromethyl-3-pyrazolylchromone
CID 129781914
2-Pyrazolylchromone
CID 54055601
3-Pyrazolylchromone
CID 67691451
4-(2-Benzofuryl) pyrazole
CID 129794940
7-(1H-pyrazol-3-yl)-2,3-dihydro-4H-chromen-4-one
CID 56717088
1H-pyrazol-4-yl-[3-(trifluoromethoxy)phenyl]methanone
CID 21480354
2-(4-fluorophenyl)-1-[4-[2-(2-methoxyphenyl)-2-oxoethyl]-1H-pyrazol-5-yl]ethanone
CID 58091089
1-[2-(4-fluorophenyl)-5-(1H-pyrazol-4-yl)-1-benzofuran-3-yl]propan-1-one
CID 58472891

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (CID 172716694) is 3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is O=c1c(-c2cn[nH]c2)c(C(F)(F)F)oc2ccccc12.
What is the InChIKey of 3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is FYMJIXLNQMSHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2/c14-13(15,16)12-10(7-5-17-18-6-7)11(19)8-3-1-2-4-9(8)20-12/h1-6H,(H,17,18).
What are the key properties of 3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 280.20 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 172716694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).