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

C18H21F3N4O3S — CID 110220960

IUPAC(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc2nc(C3CCCN(C(=O)C4CCS(=O)(=O)C4)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H21F3N4O3S/c1-11-7-16-22-14(8-15(18(19,20)21)25(16)23-11)12-3-2-5-24(9-12)17(26)13-4-6-29(27,28)10-13/h7-8,12-13H,2-6,9-10H2,1H3
InChIKeyHLYRJMIKAZSNLZ-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.20
Rot. Bonds2

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

(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 110220960) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID110220960
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCc1cc2nc(C3CCCN(C(=O)C4CCS(=O)(=O)C4)C3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C18H21F3N4O3S/c1-11-7-16-22-14(8-15(18(19,20)21)25(16)23-11)12-3-2-5-24(9-12)17(26)13-4-6-29(27,28)10-13/h7-8,12-13H,2-6,9-10H2,1H3
InChIKeyHLYRJMIKAZSNLZ-UHFFFAOYSA-N
XLogP2.20
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzotriazol-2-yl)-1-[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801796
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220919
2-(3-chlorophenyl)-1-[(3S)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 95801779
(4S)-4-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 95801696
(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110245120
[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 95801736
(2R)-2-[3-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 95801719
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4,5-trimethylpyrazol-1-yl)ethanone
CID 95801688
5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220911
(1,1-dioxothiolan-3-yl)-[3-[(5S,7R)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136760798
4-[(3R)-1-[(3S)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92567657
1-ethyl-4-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 110238602

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 110220960) is (1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is Cc1cc2nc(C3CCCN(C(=O)C4CCS(=O)(=O)C4)C3)cc(C(F)(F)F)n2n1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is HLYRJMIKAZSNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-11-7-16-22-14(8-15(18(19,20)21)25(16)23-11)12-3-2-5-24(9-12)17(26)13-4-6-29(27,28)10-13/h7-8,12-13H,2-6,9-10H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone?
(1,1-dioxothiolan-3-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 430.45 g/mol, XLogP of 2.20, 2 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)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110220960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).