4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C12H13F3N4O2 — CID 136771694

IUPAC4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(CCOCC(F)(F)F)n2)cn1
InChIInChI=1S/C12H13F3N4O2/c1-19-6-8(5-16-19)9-4-11(20)18-10(17-9)2-3-21-7-12(13,14)15/h4-6H,2-3,7H2,1H3,(H,17,18,20)
InChIKeyHXDQIKMPWKXQBP-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.29
Rot. Bonds5

About 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136771694) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136771694
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(CCOCC(F)(F)F)n2)cn1
InChIInChI=1S/C12H13F3N4O2/c1-19-6-8(5-16-19)9-4-11(20)18-10(17-9)2-3-21-7-12(13,14)15/h4-6H,2-3,7H2,1H3,(H,17,18,20)
InChIKeyHXDQIKMPWKXQBP-UHFFFAOYSA-N
XLogP1.29
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 89741317
methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate
CID 137026675
2-(1,1-difluoropropyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
CID 144318119
2-(1,1-difluoropropyl)-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-methyl-6-(1-methylpyrazol-4-yl)pyrimidin-4-one
CID 144318234
2-methyl-5-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 156409337
4-[1-[1-(6-fluorocyclohexa-1,5-dien-1-yl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 166701367
(2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide
CID 167704155
6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515833
6-(1-ethylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515903
6-(1-propylpyrazol-4-yl)-4-(trifluoromethyl)-1H-pyridin-2-one
CID 106515969
2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716292
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106716308

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136771694) is 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is Cn1cc(-c2cc(=O)[nH]c(CCOCC(F)(F)F)n2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is HXDQIKMPWKXQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-19-6-8(5-16-19)9-4-11(20)18-10(17-9)2-3-21-7-12(13,14)15/h4-6H,2-3,7H2,1H3,(H,17,18,20).
What are the key properties of 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 302.26 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136771694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).