5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol

C11H10Cl3F3N4O — CID 11417573

IUPAC5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol
SMILESCC1=NN(c2nc(C)cc(C(F)(F)F)n2)C(O)(C(Cl)(Cl)Cl)C1
InChIInChI=1S/C11H10Cl3F3N4O/c1-5-3-7(10(15,16)17)19-8(18-5)21-9(22,11(12,13)14)4-6(2)20-21/h3,22H,4H2,1-2H3
InChIKeyOYUCYGYVYANEHW-UHFFFAOYSA-N
MW377.58 g/mol
LogP3.45
Rot. Bonds1

About 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol

5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol (PubChem CID 11417573) has the molecular formula C11H10Cl3F3N4O and a molecular weight of 377.58 g/mol. Its IUPAC name is 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol
PubChem CID11417573
Molecular FormulaC11H10Cl3F3N4O
Molecular Weight377.58 g/mol
Exact Mass375.99
IUPAC Name5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol
SMILESCC1=NN(c2nc(C)cc(C(F)(F)F)n2)C(O)(C(Cl)(Cl)Cl)C1
InChIInChI=1S/C11H10Cl3F3N4O/c1-5-3-7(10(15,16)17)19-8(18-5)21-9(22,11(12,13)14)4-6(2)20-21/h3,22H,4H2,1-2H3
InChIKeyOYUCYGYVYANEHW-UHFFFAOYSA-N
XLogP3.45
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol (CID 11417573) is 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol is CC1=NN(c2nc(C)cc(C(F)(F)F)n2)C(O)(C(Cl)(Cl)Cl)C1.
What is the InChIKey of 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol?
The InChIKey is OYUCYGYVYANEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3F3N4O/c1-5-3-7(10(15,16)17)19-8(18-5)21-9(22,11(12,13)14)4-6(2)20-21/h3,22H,4H2,1-2H3.
What are the key properties of 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol?
5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol has a molecular weight of 377.58 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trichloromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 11417573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).