3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one

C12H15F3N2O — CID 64783176

IUPAC3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1ccn(C2CCCCC2)n1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)11(18)8-9-6-7-17(16-9)10-4-2-1-3-5-10/h6-7,10H,1-5,8H2
InChIKeyVWSAUGKNWBQLPU-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.06
Rot. Bonds3

About 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one

3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one (PubChem CID 64783176) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one
PubChem CID64783176
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1ccn(C2CCCCC2)n1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)11(18)8-9-6-7-17(16-9)10-4-2-1-3-5-10/h6-7,10H,1-5,8H2
InChIKeyVWSAUGKNWBQLPU-UHFFFAOYSA-N
XLogP3.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one (CID 64783176) is 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one is O=C(Cc1ccn(C2CCCCC2)n1)C(F)(F)F.
What is the InChIKey of 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one?
The InChIKey is VWSAUGKNWBQLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)11(18)8-9-6-7-17(16-9)10-4-2-1-3-5-10/h6-7,10H,1-5,8H2.
What are the key properties of 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one?
3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one has a molecular weight of 260.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylpyrazol-3-yl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 64783176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).