3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C13H9F3N6O2 — CID 159348468

IUPAC3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccn[nH]2)ncc1Cn1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H9F3N6O2/c14-13(15,16)9-3-10(23)22(6-18-9)5-7-4-17-11(20-12(7)24)8-1-2-19-21-8/h1-4,6H,5H2,(H,19,21)(H,17,20,24)
InChIKeyLHAIJEXJVCQVFE-UHFFFAOYSA-N
MW338.25 g/mol
LogP0.78
Rot. Bonds3

About 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 159348468) has the molecular formula C13H9F3N6O2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID159348468
Molecular FormulaC13H9F3N6O2
Molecular Weight338.25 g/mol
Exact Mass338.07
IUPAC Name3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccn[nH]2)ncc1Cn1cnc(C(F)(F)F)cc1=O
InChIInChI=1S/C13H9F3N6O2/c14-13(15,16)9-3-10(23)22(6-18-9)5-7-4-17-11(20-12(7)24)8-1-2-19-21-8/h1-4,6H,5H2,(H,19,21)(H,17,20,24)
InChIKeyLHAIJEXJVCQVFE-UHFFFAOYSA-N
XLogP0.78
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Oxopyrazolylpyrimidine
CID 129764570
N,6-dimethyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 131946163
1-(1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrido[1,2-c]pyrimidin-3-one
CID 175923508
1-(6-oxo-1H-pyridazin-3-yl)-N-(1H-pyrazol-5-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 45891280
2-oxo-N-(1H-pyrazol-5-ylmethyl)-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 61216433
3-{[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943410
6-(difluoromethyl)-3-{[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl}-3,4-dihydropyrimidin-4-one
CID 126943846
6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862074
6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862454
6-[(2-Ethylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944582
6-[(1-Methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944822
6-[(2-Methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944842

Frequently Asked Questions

What is the IUPAC name of 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 159348468) is 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1[nH]c(-c2ccn[nH]2)ncc1Cn1cnc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LHAIJEXJVCQVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6O2/c14-13(15,16)9-3-10(23)22(6-18-9)5-7-4-17-11(20-12(7)24)8-1-2-19-21-8/h1-4,6H,5H2,(H,19,21)(H,17,20,24).
What are the key properties of 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 338.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-oxo-2-(1H-pyrazol-5-yl)-1H-pyrimidin-5-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 159348468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).