1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone

C13H18F3N3O — CID 134331553

IUPAC1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(C(F)(F)F)cc2C(C)C)C1
InChIInChI=1S/C13H18F3N3O/c1-8(2)11-6-12(13(14,15)16)17-19(11)10-4-5-18(7-10)9(3)20/h6,8,10H,4-5,7H2,1-3H3
InChIKeyVMIZARSZZNRRSM-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.82
Rot. Bonds2

About 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone

1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 134331553) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
PubChem CID134331553
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(C(F)(F)F)cc2C(C)C)C1
InChIInChI=1S/C13H18F3N3O/c1-8(2)11-6-12(13(14,15)16)17-19(11)10-4-5-18(7-10)9(3)20/h6,8,10H,4-5,7H2,1-3H3
InChIKeyVMIZARSZZNRRSM-UHFFFAOYSA-N
XLogP2.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone (CID 134331553) is 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(n2nc(C(F)(F)F)cc2C(C)C)C1.
What is the InChIKey of 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is VMIZARSZZNRRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-8(2)11-6-12(13(14,15)16)17-19(11)10-4-5-18(7-10)9(3)20/h6,8,10H,4-5,7H2,1-3H3.
What are the key properties of 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone?
1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 289.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134331553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).