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

C13H13F6N3O2 — CID 174253672

IUPAC5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol
SMILESCOC(C1C(C)=NN(c2ccnc(C(F)(F)F)c2)C1O)C(F)(F)F
InChIInChI=1S/C13H13F6N3O2/c1-6-9(10(24-2)13(17,18)19)11(23)22(21-6)7-3-4-20-8(5-7)12(14,15)16/h3-5,9-11,23H,1-2H3
InChIKeyWBBNVKQTQCZYHT-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.81
Rot. Bonds3

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

5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol (PubChem CID 174253672) has the molecular formula C13H13F6N3O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol.

Molecular Properties

Compound Name5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol
PubChem CID174253672
Molecular FormulaC13H13F6N3O2
Molecular Weight357.25 g/mol
Exact Mass357.09
IUPAC Name5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol
SMILESCOC(C1C(C)=NN(c2ccnc(C(F)(F)F)c2)C1O)C(F)(F)F
InChIInChI=1S/C13H13F6N3O2/c1-6-9(10(24-2)13(17,18)19)11(23)22(21-6)7-3-4-20-8(5-7)12(14,15)16/h3-5,9-11,23H,1-2H3
InChIKeyWBBNVKQTQCZYHT-UHFFFAOYSA-N
XLogP2.81
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol?
The IUPAC name of 5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol (CID 174253672) is 5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol.
What is the SMILES notation for 5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol?
The canonical SMILES for 5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol is COC(C1C(C)=NN(c2ccnc(C(F)(F)F)c2)C1O)C(F)(F)F.
What is the InChIKey of 5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol?
The InChIKey is WBBNVKQTQCZYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6N3O2/c1-6-9(10(24-2)13(17,18)19)11(23)22(21-6)7-3-4-20-8(5-7)12(14,15)16/h3-5,9-11,23H,1-2H3.
What are the key properties of 5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol?
5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol has a molecular weight of 357.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2,2,2-trifluoro-1-methoxyethyl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydropyrazol-3-ol is sourced from PubChem (CID 174253672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).