1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C12H16F3N3O — CID 126542768

IUPAC1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C)n(C[C@@H]2CCCN2C(=O)C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O/c1-8-6-9(2)18(16-8)7-10-4-3-5-17(10)11(19)12(13,14)15/h6,10H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyNTZJUCHUDCLCTL-JTQLQIEISA-N
MW275.27 g/mol
LogP2.05
Rot. Bonds2

About 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 126542768) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID126542768
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C)n(C[C@@H]2CCCN2C(=O)C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O/c1-8-6-9(2)18(16-8)7-10-4-3-5-17(10)11(19)12(13,14)15/h6,10H,3-5,7H2,1-2H3/t10-/m0/s1
InChIKeyNTZJUCHUDCLCTL-JTQLQIEISA-N
XLogP2.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 126542768) is 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is Cc1cc(C)n(C[C@@H]2CCCN2C(=O)C(F)(F)F)n1.
What is the InChIKey of 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is NTZJUCHUDCLCTL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-8-6-9(2)18(16-8)7-10-4-3-5-17(10)11(19)12(13,14)15/h6,10H,3-5,7H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 275.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 126542768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).