2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C16H14F3N5O2S — CID 137049224

IUPAC2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccn(-c2nc3ccsc3c(=O)[nH]2)n1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H14F3N5O2S/c17-16(18,19)9-1-5-23(6-2-9)14(26)11-3-7-24(22-11)15-20-10-4-8-27-12(10)13(25)21-15/h3-4,7-9H,1-2,5-6H2,(H,20,21,25)
InChIKeyGLXTXOGKSLXELJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.58
Rot. Bonds2

About 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049224) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049224
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC Name2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1ccn(-c2nc3ccsc3c(=O)[nH]2)n1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H14F3N5O2S/c17-16(18,19)9-1-5-23(6-2-9)14(26)11-3-7-24(22-11)15-20-10-4-8-27-12(10)13(25)21-15/h3-4,7-9H,1-2,5-6H2,(H,20,21,25)
InChIKeyGLXTXOGKSLXELJ-UHFFFAOYSA-N
XLogP2.58
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049264
2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049601
5-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-6H-thieno[2,3-c]pyridin-7-one
CID 126739492
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049045
2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049050
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049051
2-[3-(3,3-dimethylpyrrolidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049052
2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049054
2-[4-(2,4-dimethylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049069
6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049070
2-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049075
2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049078

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049224) is 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1ccn(-c2nc3ccsc3c(=O)[nH]2)n1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GLXTXOGKSLXELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c17-16(18,19)9-1-5-23(6-2-9)14(26)11-3-7-24(22-11)15-20-10-4-8-27-12(10)13(25)21-15/h3-4,7-9H,1-2,5-6H2,(H,20,21,25).
What are the key properties of 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 397.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).