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

C17H16F3N5O2S — CID 137049357

IUPAC2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)7-10-1-4-24(5-2-10)15(27)11-8-21-25(9-11)16-22-12-3-6-28-13(12)14(26)23-16/h3,6,8-10H,1-2,4-5,7H2,(H,22,23,26)
InChIKeyAMGAKLURRURFNI-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.97
Rot. Bonds3

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

2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049357) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049357
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC Name2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(CC(F)(F)F)CC1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)7-10-1-4-24(5-2-10)15(27)11-8-21-25(9-11)16-22-12-3-6-28-13(12)14(26)23-16/h3,6,8-10H,1-2,4-5,7H2,(H,22,23,26)
InChIKeyAMGAKLURRURFNI-UHFFFAOYSA-N
XLogP2.97
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Anilino-1-[4-(cyanomethyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462279
2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049264
Cambridge id 5583804
CID 1350714
N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-2-thiophenecarboxamide
CID 1350909
3-Anilino-1-[4-(cyanomethyl)-1-(thiophene-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89473543
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-[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
1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 136035925
2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049045

Frequently Asked Questions

What is the IUPAC name of 2-[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-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049357) is 2-[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-[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-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1cnn(-c2nc3ccsc3c(=O)[nH]2)c1)N1CCC(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AMGAKLURRURFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c18-17(19,20)7-10-1-4-24(5-2-10)15(27)11-8-21-25(9-11)16-22-12-3-6-28-13(12)14(26)23-16/h3,6,8-10H,1-2,4-5,7H2,(H,22,23,26).
What are the key properties of 2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[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 411.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 137049357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).