2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C9H7F3N4O — CID 66021712

IUPAC2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]c(C(F)(F)F)cc2=O)ncn1
InChIInChI=1S/C9H7F3N4O/c1-5-2-7(14-4-13-5)16-8(17)3-6(15-16)9(10,11)12/h2-4,15H,1H3
InChIKeyTXPLMPSBZGTHLX-UHFFFAOYSA-N
MW244.18 g/mol
LogP1.28
Rot. Bonds1

About 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66021712) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66021712
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]c(C(F)(F)F)cc2=O)ncn1
InChIInChI=1S/C9H7F3N4O/c1-5-2-7(14-4-13-5)16-8(17)3-6(15-16)9(10,11)12/h2-4,15H,1H3
InChIKeyTXPLMPSBZGTHLX-UHFFFAOYSA-N
XLogP1.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66021712) is 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1cc(-n2[nH]c(C(F)(F)F)cc2=O)ncn1.
What is the InChIKey of 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is TXPLMPSBZGTHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c1-5-2-7(14-4-13-5)16-8(17)3-6(15-16)9(10,11)12/h2-4,15H,1H3.
What are the key properties of 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 244.18 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyrimidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66021712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).