1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone

C12H15F3N2O — CID 55242333

IUPAC1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCc1nn(C2CCCC2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c1-7-10(11(18)12(13,14)15)8(2)17(16-7)9-5-3-4-6-9/h9H,3-6H2,1-2H3
InChIKeyNHMSJGFSPSZTNW-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.36
Rot. Bonds2

About 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone

1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 55242333) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID55242333
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCc1nn(C2CCCC2)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c1-7-10(11(18)12(13,14)15)8(2)17(16-7)9-5-3-4-6-9/h9H,3-6H2,1-2H3
InChIKeyNHMSJGFSPSZTNW-UHFFFAOYSA-N
XLogP3.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone (CID 55242333) is 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone is Cc1nn(C2CCCC2)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is NHMSJGFSPSZTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-7-10(11(18)12(13,14)15)8(2)17(16-7)9-5-3-4-6-9/h9H,3-6H2,1-2H3.
What are the key properties of 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone?
1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 260.26 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 55242333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).