2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C17H16F3N5O2S — CID 126750491

IUPAC2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C17H16F3N5O2S/c1-9-12(15(27)24-5-2-10(3-6-24)17(18,19)20)8-21-25(9)16-22-13(26)11-4-7-28-14(11)23-16/h4,7-8,10H,2-3,5-6H2,1H3,(H,22,23,26)
InChIKeyWYNYNSKOVXUIRV-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.89
Rot. Bonds2

About 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 126750491) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID126750491
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C17H16F3N5O2S/c1-9-12(15(27)24-5-2-10(3-6-24)17(18,19)20)8-21-25(9)16-22-13(26)11-4-7-28-14(11)23-16/h4,7-8,10H,2-3,5-6H2,1H3,(H,22,23,26)
InChIKeyWYNYNSKOVXUIRV-UHFFFAOYSA-N
XLogP2.89
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.89
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
4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 126750622
2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750671
2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750754
2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750778
2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750813
2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750815
2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750846
2-[4-(4-cyclopropylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750867
1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 136035925
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049051
2-[4-(2,4-dimethylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049069

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 126750491) is 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(C(F)(F)F)CC2)cnn1-c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WYNYNSKOVXUIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c1-9-12(15(27)24-5-2-10(3-6-24)17(18,19)20)8-21-25(9)16-22-13(26)11-4-7-28-14(11)23-16/h4,7-8,10H,2-3,5-6H2,1H3,(H,22,23,26).
What are the key properties of 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 411.41 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126750491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).