2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

C10H12F3N3O — CID 130158859

IUPAC2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1cc(C2CCCN2C(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H12F3N3O/c1-15-6-7(5-14-15)8-3-2-4-16(8)9(17)10(11,12)13/h5-6,8H,2-4H2,1H3
InChIKeyHGRDRALAIKVODA-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.65
Rot. Bonds1

About 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 130158859) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID130158859
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1cc(C2CCCN2C(=O)C(F)(F)F)cn1
InChIInChI=1S/C10H12F3N3O/c1-15-6-7(5-14-15)8-3-2-4-16(8)9(17)10(11,12)13/h5-6,8H,2-4H2,1H3
InChIKeyHGRDRALAIKVODA-UHFFFAOYSA-N
XLogP1.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (CID 130158859) is 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is Cn1cc(C2CCCN2C(=O)C(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is HGRDRALAIKVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-15-6-7(5-14-15)8-3-2-4-16(8)9(17)10(11,12)13/h5-6,8H,2-4H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 247.22 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 130158859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).