5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C16H12F3N3O — CID 25096820

IUPAC5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O/c1-10-14(11-5-7-12(8-6-11)16(17,18)19)15(23)22(21-10)13-4-2-3-9-20-13/h2-9,21H,1H3
InChIKeyITXYULUIICDFGR-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.55
Rot. Bonds2

About 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 25096820) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID25096820
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O/c1-10-14(11-5-7-12(8-6-11)16(17,18)19)15(23)22(21-10)13-4-2-3-9-20-13/h2-9,21H,1H3
InChIKeyITXYULUIICDFGR-UHFFFAOYSA-N
XLogP3.55
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 25096820) is 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccn2)c(=O)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is ITXYULUIICDFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c1-10-14(11-5-7-12(8-6-11)16(17,18)19)15(23)22(21-10)13-4-2-3-9-20-13/h2-9,21H,1H3.
What are the key properties of 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 319.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 25096820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).