3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one

C7H7F3N2O — CID 70669728

IUPAC3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(C(=O)CC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O/c1-5-2-3-12(11-5)6(13)4-7(8,9)10/h2-3H,4H2,1H3
InChIKeyDCSHLEXNYXZSPX-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.78
Rot. Bonds1

About 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one

3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 70669728) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID70669728
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(C(=O)CC(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O/c1-5-2-3-12(11-5)6(13)4-7(8,9)10/h2-3H,4H2,1H3
InChIKeyDCSHLEXNYXZSPX-UHFFFAOYSA-N
XLogP1.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one (CID 70669728) is 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(C(=O)CC(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is DCSHLEXNYXZSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-5-2-3-12(11-5)6(13)4-7(8,9)10/h2-3H,4H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one?
3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 192.14 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 70669728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).