ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one

C18H26F3N3O — CID 155718568

IUPACethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one
SMILESCC.CC.CCCC(=O)c1cc(C(F)(F)F)nn1Cc1ccncc1
InChIInChI=1S/C14H14F3N3O.2C2H6/c1-2-3-12(21)11-8-13(14(15,16)17)19-20(11)9-10-4-6-18-7-5-10;2*1-2/h4-8H,2-3,9H2,1H3;2*1-2H3
InChIKeyVXGDFERLAXPDFW-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.38
Rot. Bonds5

About ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one

ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one (PubChem CID 155718568) has the molecular formula C18H26F3N3O and a molecular weight of 357.42 g/mol. Its IUPAC name is ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one.

Molecular Properties

Compound Nameethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one
PubChem CID155718568
Molecular FormulaC18H26F3N3O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC Nameethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one
SMILESCC.CC.CCCC(=O)c1cc(C(F)(F)F)nn1Cc1ccncc1
InChIInChI=1S/C14H14F3N3O.2C2H6/c1-2-3-12(21)11-8-13(14(15,16)17)19-20(11)9-10-4-6-18-7-5-10;2*1-2/h4-8H,2-3,9H2,1H3;2*1-2H3
InChIKeyVXGDFERLAXPDFW-UHFFFAOYSA-N
XLogP5.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one?
The IUPAC name of ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one (CID 155718568) is ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one.
What is the SMILES notation for ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one?
The canonical SMILES for ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one is CC.CC.CCCC(=O)c1cc(C(F)(F)F)nn1Cc1ccncc1.
What is the InChIKey of ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one?
The InChIKey is VXGDFERLAXPDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O.2C2H6/c1-2-3-12(21)11-8-13(14(15,16)17)19-20(11)9-10-4-6-18-7-5-10;2*1-2/h4-8H,2-3,9H2,1H3;2*1-2H3.
What are the key properties of ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one?
ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one has a molecular weight of 357.42 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(pyridin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]butan-1-one is sourced from PubChem (CID 155718568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).