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

C12H14F3N5O — CID 162662009

IUPAC2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(CN(C)C)nn1-c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C12H14F3N5O/c1-7-4-8(6-19(2)3)18-20(7)11-16-9(12(13,14)15)5-10(21)17-11/h4-5H,6H2,1-3H3,(H,16,17,21)
InChIKeyFKURHOWSDROGNB-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.34
Rot. Bonds3

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

2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 162662009) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID162662009
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(CN(C)C)nn1-c1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C12H14F3N5O/c1-7-4-8(6-19(2)3)18-20(7)11-16-9(12(13,14)15)5-10(21)17-11/h4-5H,6H2,1-3H3,(H,16,17,21)
InChIKeyFKURHOWSDROGNB-UHFFFAOYSA-N
XLogP1.34
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 162662009) is 2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1cc(CN(C)C)nn1-c1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is FKURHOWSDROGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-7-4-8(6-19(2)3)18-20(7)11-16-9(12(13,14)15)5-10(21)17-11/h4-5H,6H2,1-3H3,(H,16,17,21).
What are the key properties of 2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 301.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]-5-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 162662009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).