4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C10H9F3N4O — CID 136771832

IUPAC4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(CC(F)(F)F)n2)cn1
InChIInChI=1S/C10H9F3N4O/c1-17-5-6(4-14-17)7-2-9(18)16-8(15-7)3-10(11,12)13/h2,4-5H,3H2,1H3,(H,15,16,18)
InChIKeyQGSWJLHZFZEWAJ-UHFFFAOYSA-N
MW258.20 g/mol
LogP1.28
Rot. Bonds2

About 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 136771832) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID136771832
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(CC(F)(F)F)n2)cn1
InChIInChI=1S/C10H9F3N4O/c1-17-5-6(4-14-17)7-2-9(18)16-8(15-7)3-10(11,12)13/h2,4-5H,3H2,1H3,(H,15,16,18)
InChIKeyQGSWJLHZFZEWAJ-UHFFFAOYSA-N
XLogP1.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-Methyl-2-[[1-(4-methylpyrazol-1-yl)propan-2-ylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 53627362
US12473289, Example 12-5
CID 156409265
US12473289, Example 6-1
CID 156409271
US12473289, Example 39-40
CID 156409281
US12473289, Example 1-23
CID 156409290
US12473289, Example 39-31
CID 156409333
US12473289, Example 5-4
CID 156409426
US12473289, Example 1-82
CID 156409464
US12473289, Example 39-44
CID 156409480
7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 89741317
7-fluoro-2-[1-[[(6S)-6-methylpiperazin-2-yl]methyl]pyrazol-4-yl]pyrido[1,2-a]pyrimidin-4-one
CID 126657414
5-[1-(difluoromethyl)pyrazol-4-yl]-3-isocyano-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 140704142

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 136771832) is 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is Cn1cc(-c2cc(=O)[nH]c(CC(F)(F)F)n2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is QGSWJLHZFZEWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c1-17-5-6(4-14-17)7-2-9(18)16-8(15-7)3-10(11,12)13/h2,4-5H,3H2,1H3,(H,15,16,18).
What are the key properties of 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 258.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136771832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).