(1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone

C18H21F3N4O3S — CID 46955742

IUPAC(1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCCN3C(=O)C3CCS(=O)(=O)C3)cc2n1
InChIInChI=1S/C18H21F3N4O3S/c1-2-12-8-15(18(19,20)21)25-16(22-12)9-13(23-25)14-4-3-6-24(14)17(26)11-5-7-29(27,28)10-11/h8-9,11,14H,2-7,10H2,1H3
InChIKeyIYQPHWNWGNRNGZ-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.41
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone

(1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 46955742) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID46955742
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name(1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCCc1cc(C(F)(F)F)n2nc(C3CCCN3C(=O)C3CCS(=O)(=O)C3)cc2n1
InChIInChI=1S/C18H21F3N4O3S/c1-2-12-8-15(18(19,20)21)25-16(22-12)9-13(23-25)14-4-3-6-24(14)17(26)11-5-7-29(27,28)10-11/h8-9,11,14H,2-7,10H2,1H3
InChIKeyIYQPHWNWGNRNGZ-UHFFFAOYSA-N
XLogP2.41
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone (CID 46955742) is (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is CCc1cc(C(F)(F)F)n2nc(C3CCCN3C(=O)C3CCS(=O)(=O)C3)cc2n1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is IYQPHWNWGNRNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-2-12-8-15(18(19,20)21)25-16(22-12)9-13(23-25)14-4-3-6-24(14)17(26)11-5-7-29(27,28)10-11/h8-9,11,14H,2-7,10H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
(1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 430.45 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-[2-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 46955742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).