5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol

C14H14F6N2O2 — CID 174379367

IUPAC5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
SMILESCC1=NN(c2ccc(C)cc2C(F)(F)F)C(O)C1C(O)C(F)(F)F
InChIInChI=1S/C14H14F6N2O2/c1-6-3-4-9(8(5-6)13(15,16)17)22-12(24)10(7(2)21-22)11(23)14(18,19)20/h3-5,10-12,23-24H,1-2H3
InChIKeyOAZDVPCATCMLMB-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.07
Rot. Bonds2

About 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol

5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol (PubChem CID 174379367) has the molecular formula C14H14F6N2O2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol.

Molecular Properties

Compound Name5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
PubChem CID174379367
Molecular FormulaC14H14F6N2O2
Molecular Weight356.27 g/mol
Exact Mass356.10
IUPAC Name5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
SMILESCC1=NN(c2ccc(C)cc2C(F)(F)F)C(O)C1C(O)C(F)(F)F
InChIInChI=1S/C14H14F6N2O2/c1-6-3-4-9(8(5-6)13(15,16)17)22-12(24)10(7(2)21-22)11(23)14(18,19)20/h3-5,10-12,23-24H,1-2H3
InChIKeyOAZDVPCATCMLMB-UHFFFAOYSA-N
XLogP3.07
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol?
The IUPAC name of 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol (CID 174379367) is 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol.
What is the SMILES notation for 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol?
The canonical SMILES for 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol is CC1=NN(c2ccc(C)cc2C(F)(F)F)C(O)C1C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol?
The InChIKey is OAZDVPCATCMLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2O2/c1-6-3-4-9(8(5-6)13(15,16)17)22-12(24)10(7(2)21-22)11(23)14(18,19)20/h3-5,10-12,23-24H,1-2H3.
What are the key properties of 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol?
5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol has a molecular weight of 356.27 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-methyl-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol is sourced from PubChem (CID 174379367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).