4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

C11H11F3N4O — CID 136771815

IUPAC4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(CCC(F)(F)F)n2)cn1
InChIInChI=1S/C11H11F3N4O/c1-18-6-7(5-15-18)8-4-10(19)17-9(16-8)2-3-11(12,13)14/h4-6H,2-3H2,1H3,(H,16,17,19)
InChIKeyCNRQSRNTXYWCHS-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.67
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one

4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (PubChem CID 136771815) has the molecular formula C11H11F3N4O and a molecular weight of 272.23 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
PubChem CID136771815
Molecular FormulaC11H11F3N4O
Molecular Weight272.23 g/mol
Exact Mass272.09
IUPAC Name4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(CCC(F)(F)F)n2)cn1
InChIInChI=1S/C11H11F3N4O/c1-18-6-7(5-15-18)8-4-10(19)17-9(16-8)2-3-11(12,13)14/h4-6H,2-3H2,1H3,(H,16,17,19)
InChIKeyCNRQSRNTXYWCHS-UHFFFAOYSA-N
XLogP1.67
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US12473289, Example 39-47
CID 156409261
US12473289, Example 12-5
CID 156409265
US12473289, Example 6-1
CID 156409271
US12473289, Example 16-2
CID 156409277
US12473289, Example 39-40
CID 156409281
US12473289, Example 1-23
CID 156409290
US12473289, Example 39-46
CID 156409297
US12473289, Example 39-31
CID 156409333
US12473289, Example 1-22
CID 156409351
US12473289, Example 26
CID 156409393
US12473289, Example 5-4
CID 156409426
US12473289, Example 39-32
CID 156409439

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one (CID 136771815) is 4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is Cn1cc(-c2cc(=O)[nH]c(CCC(F)(F)F)n2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
The InChIKey is CNRQSRNTXYWCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O/c1-18-6-7(5-15-18)8-4-10(19)17-9(16-8)2-3-11(12,13)14/h4-6H,2-3H2,1H3,(H,16,17,19).
What are the key properties of 4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one?
4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one has a molecular weight of 272.23 g/mol, XLogP of 1.67, 3 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-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136771815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).