2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one

C15H14F3N3O2 — CID 158833203

IUPAC2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one
SMILESO=C(N1CCC(c2cc(=O)n(-c3ccccc3)[nH]2)C1)C(F)(F)F
InChIInChI=1S/C15H14F3N3O2/c16-15(17,18)14(23)20-7-6-10(9-20)12-8-13(22)21(19-12)11-4-2-1-3-5-11/h1-5,8,10,19H,6-7,9H2
InChIKeyBIMGZCRKYDVIHA-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.04
Rot. Bonds2

About 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one

2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one (PubChem CID 158833203) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one
PubChem CID158833203
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one
SMILESO=C(N1CCC(c2cc(=O)n(-c3ccccc3)[nH]2)C1)C(F)(F)F
InChIInChI=1S/C15H14F3N3O2/c16-15(17,18)14(23)20-7-6-10(9-20)12-8-13(22)21(19-12)11-4-2-1-3-5-11/h1-5,8,10,19H,6-7,9H2
InChIKeyBIMGZCRKYDVIHA-UHFFFAOYSA-N
XLogP2.04
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one (CID 158833203) is 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one is O=C(N1CCC(c2cc(=O)n(-c3ccccc3)[nH]2)C1)C(F)(F)F.
What is the InChIKey of 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one?
The InChIKey is BIMGZCRKYDVIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c16-15(17,18)14(23)20-7-6-10(9-20)12-8-13(22)21(19-12)11-4-2-1-3-5-11/h1-5,8,10,19H,6-7,9H2.
What are the key properties of 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one?
2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one has a molecular weight of 325.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 158833203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).