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

C18H18F3N5O2S — CID 137049230

IUPAC2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C18H18F3N5O2S/c1-10-12(16(28)25-5-2-11(3-6-25)8-18(19,20)21)9-22-26(10)17-23-13-4-7-29-14(13)15(27)24-17/h4,7,9,11H,2-3,5-6,8H2,1H3,(H,23,24,27)
InChIKeyHQKCBVUYHIHQLB-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.28
Rot. Bonds3

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

2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049230) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049230
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C18H18F3N5O2S/c1-10-12(16(28)25-5-2-11(3-6-25)8-18(19,20)21)9-22-26(10)17-23-13-4-7-29-14(13)15(27)24-17/h4,7,9,11H,2-3,5-6,8H2,1H3,(H,23,24,27)
InChIKeyHQKCBVUYHIHQLB-UHFFFAOYSA-N
XLogP3.28
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.28
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
Cambridge id 5583804
CID 1350714
N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-2-thiophenecarboxamide
CID 1350909
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126739446
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
1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 126750730
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049230) is 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HQKCBVUYHIHQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-10-12(16(28)25-5-2-11(3-6-25)8-18(19,20)21)9-22-26(10)17-23-13-4-7-29-14(13)15(27)24-17/h4,7,9,11H,2-3,5-6,8H2,1H3,(H,23,24,27).
What are the key properties of 2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)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 3.28, 3 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-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).