2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one

C16H12F3N3O — CID 178069330

IUPAC2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESO=c1cc(Cc2cccc(C(F)(F)F)c2)[nH]n1-c1ccccn1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)12-5-3-4-11(8-12)9-13-10-15(23)22(21-13)14-6-1-2-7-20-14/h1-8,10,21H,9H2
InChIKeyBRXPOHLYHWWPDT-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.17
Rot. Bonds3

About 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one

2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (PubChem CID 178069330) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
PubChem CID178069330
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESO=c1cc(Cc2cccc(C(F)(F)F)c2)[nH]n1-c1ccccn1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)12-5-3-4-11(8-12)9-13-10-15(23)22(21-13)14-6-1-2-7-20-14/h1-8,10,21H,9H2
InChIKeyBRXPOHLYHWWPDT-UHFFFAOYSA-N
XLogP3.17
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 46834058
2-pyridin-2-yl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazol-3-one
CID 51037421
3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 178069307
5-pentyl-2-pyridin-2-yl-1H-pyrazol-3-one
CID 18780322
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde
CID 175269430
2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carbonitrile
CID 86725479
6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridin-2-one
CID 154239731
3-[[3-(trifluoromethyl)phenyl]methyl]-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one
CID 117141921
2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]isoindole-1,3-dione
CID 1124881
2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117087020
3-oxo-2-pyridin-2-yl-1H-pyrazole-5-carboxylic acid
CID 86705136

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (CID 178069330) is 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is O=c1cc(Cc2cccc(C(F)(F)F)c2)[nH]n1-c1ccccn1.
What is the InChIKey of 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The InChIKey is BRXPOHLYHWWPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c17-16(18,19)12-5-3-4-11(8-12)9-13-10-15(23)22(21-13)14-6-1-2-7-20-14/h1-8,10,21H,9H2.
What are the key properties of 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one has a molecular weight of 319.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 178069330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).