2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H14F3N5O2 — CID 162669511

IUPAC2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOCCNc1cc(C)nn1-c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C12H14F3N5O2/c1-7-5-9(16-3-4-22-2)20(19-7)11-17-8(12(13,14)15)6-10(21)18-11/h5-6,16H,3-4H2,1-2H3,(H,17,18,21)
InChIKeyNUPCETWATONQCO-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.34
Rot. Bonds5

About 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 162669511) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID162669511
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOCCNc1cc(C)nn1-c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C12H14F3N5O2/c1-7-5-9(16-3-4-22-2)20(19-7)11-17-8(12(13,14)15)6-10(21)18-11/h5-6,16H,3-4H2,1-2H3,(H,17,18,21)
InChIKeyNUPCETWATONQCO-UHFFFAOYSA-N
XLogP1.34
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 162669511) is 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is COCCNc1cc(C)nn1-c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is NUPCETWATONQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c1-7-5-9(16-3-4-22-2)20(19-7)11-17-8(12(13,14)15)6-10(21)18-11/h5-6,16H,3-4H2,1-2H3,(H,17,18,21).
What are the key properties of 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 317.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 162669511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).