1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C11H14F3N3O2 — CID 62372204

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCC(CO)C1
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)9-2-4-17(15-9)6-10(19)16-3-1-8(5-16)7-18/h2,4,8,18H,1,3,5-7H2
InChIKeySHSCUOIJZQEQTG-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.74
Rot. Bonds3

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 62372204) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID62372204
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCC(CO)C1
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)9-2-4-17(15-9)6-10(19)16-3-1-8(5-16)7-18/h2,4,8,18H,1,3,5-7H2
InChIKeySHSCUOIJZQEQTG-UHFFFAOYSA-N
XLogP0.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 62372204) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is SHSCUOIJZQEQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c12-11(13,14)9-2-4-17(15-9)6-10(19)16-3-1-8(5-16)7-18/h2,4,8,18H,1,3,5-7H2.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 277.25 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 62372204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).