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

C14H11F9N2O2 — CID 170785969

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
SMILESCC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(O)C1C(O)C(F)(F)F
InChIInChI=1S/C14H11F9N2O2/c1-5-9(10(26)14(21,22)23)11(27)25(24-5)8-3-6(12(15,16)17)2-7(4-8)13(18,19)20/h2-4,9-11,26-27H,1H3
InChIKeyVDWXMGXGNPXYNG-UHFFFAOYSA-N
MW410.24 g/mol
LogP3.78
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol (PubChem CID 170785969) has the molecular formula C14H11F9N2O2 and a molecular weight of 410.24 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
PubChem CID170785969
Molecular FormulaC14H11F9N2O2
Molecular Weight410.24 g/mol
Exact Mass410.07
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol
SMILESCC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(O)C1C(O)C(F)(F)F
InChIInChI=1S/C14H11F9N2O2/c1-5-9(10(26)14(21,22)23)11(27)25(24-5)8-3-6(12(15,16)17)2-7(4-8)13(18,19)20/h2-4,9-11,26-27H,1H3
InChIKeyVDWXMGXGNPXYNG-UHFFFAOYSA-N
XLogP3.78
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol (CID 170785969) is 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol is CC1=NN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(O)C1C(O)C(F)(F)F.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol?
The InChIKey is VDWXMGXGNPXYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F9N2O2/c1-5-9(10(26)14(21,22)23)11(27)25(24-5)8-3-6(12(15,16)17)2-7(4-8)13(18,19)20/h2-4,9-11,26-27H,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol?
2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol has a molecular weight of 410.24 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydropyrazol-3-ol is sourced from PubChem (CID 170785969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).