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

C18H18F3N5O2S — CID 137049183

IUPAC2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H18F3N5O2S/c1-9-13(16(28)25-6-3-11(4-7-25)18(19,20)21)10(2)26(24-9)17-22-12-5-8-29-14(12)15(27)23-17/h5,8,11H,3-4,6-7H2,1-2H3,(H,22,23,27)
InChIKeyNPZWXHJEFSBFKE-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.20
Rot. Bonds2

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

2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049183) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049183
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H18F3N5O2S/c1-9-13(16(28)25-6-3-11(4-7-25)18(19,20)21)10(2)26(24-9)17-22-12-5-8-29-14(12)15(27)23-17/h5,8,11H,3-4,6-7H2,1-2H3,(H,22,23,27)
InChIKeyNPZWXHJEFSBFKE-UHFFFAOYSA-N
XLogP3.20
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049264
5-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-6H-thieno[2,3-c]pyridin-7-one
CID 126739492
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750491
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-(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-[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-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049071
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-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049183) is 2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NPZWXHJEFSBFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-9-13(16(28)25-6-3-11(4-7-25)18(19,20)21)10(2)26(24-9)17-22-12-5-8-29-14(12)15(27)23-17/h5,8,11H,3-4,6-7H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 425.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).