1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

C13H12F3N3O — CID 68765778

IUPAC1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESCn1ccc(C(=O)CCc2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C13H12F3N3O/c1-19-7-6-10(18-19)11(20)4-2-9-3-5-12(17-8-9)13(14,15)16/h3,5-8H,2,4H2,1H3
InChIKeyNTGSKEBWDBATQK-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.65
Rot. Bonds4

About 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (PubChem CID 68765778) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
PubChem CID68765778
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
SMILESCn1ccc(C(=O)CCc2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C13H12F3N3O/c1-19-7-6-10(18-19)11(20)4-2-9-3-5-12(17-8-9)13(14,15)16/h3,5-8H,2,4H2,1H3
InChIKeyNTGSKEBWDBATQK-UHFFFAOYSA-N
XLogP2.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (CID 68765778) is 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is Cn1ccc(C(=O)CCc2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
The InChIKey is NTGSKEBWDBATQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-19-7-6-10(18-19)11(20)4-2-9-3-5-12(17-8-9)13(14,15)16/h3,5-8H,2,4H2,1H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?
1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one has a molecular weight of 283.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 68765778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).