3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one

C10H13F3N2O — CID 64783178

IUPAC3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one
SMILESCCC(C)n1ccc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O/c1-3-7(2)15-5-4-8(14-15)6-9(16)10(11,12)13/h4-5,7H,3,6H2,1-2H3
InChIKeyJBVLCUITUUTAKB-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.53
Rot. Bonds4

About 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one

3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one (PubChem CID 64783178) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one
PubChem CID64783178
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one
SMILESCCC(C)n1ccc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O/c1-3-7(2)15-5-4-8(14-15)6-9(16)10(11,12)13/h4-5,7H,3,6H2,1-2H3
InChIKeyJBVLCUITUUTAKB-UHFFFAOYSA-N
XLogP2.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one (CID 64783178) is 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one is CCC(C)n1ccc(CC(=O)C(F)(F)F)n1.
What is the InChIKey of 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one?
The InChIKey is JBVLCUITUUTAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-3-7(2)15-5-4-8(14-15)6-9(16)10(11,12)13/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one?
3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one has a molecular weight of 234.22 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butan-2-ylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 64783178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).