1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc

C24H24F6N6OZn — CID 163781892

IUPAC1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc
SMILESCC(O)(c1ccncc1)c1ccn(CC(F)(F)F)n1.CC(c1ccncc1)c1ccn(CC(F)(F)F)n1.[Zn]
InChIInChI=1S/C12H12F3N3O.C12H12F3N3.Zn/c1-11(19,9-2-5-16-6-3-9)10-4-7-18(17-10)8-12(13,14)15;1-9(10-2-5-16-6-3-10)11-4-7-18(17-11)8-12(13,14)15;/h2-7,19H,8H2,1H3;2-7,9H,8H2,1H3;
InChIKeyMPHAQSBYISBHFH-UHFFFAOYSA-N
MW591.88 g/mol
LogP5.09
Rot. Bonds6

About 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc

1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc (PubChem CID 163781892) has the molecular formula C24H24F6N6OZn and a molecular weight of 591.88 g/mol. Its IUPAC name is 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc.

Molecular Properties

Compound Name1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc
PubChem CID163781892
Molecular FormulaC24H24F6N6OZn
Molecular Weight591.88 g/mol
Exact Mass590.12
IUPAC Name1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc
SMILESCC(O)(c1ccncc1)c1ccn(CC(F)(F)F)n1.CC(c1ccncc1)c1ccn(CC(F)(F)F)n1.[Zn]
InChIInChI=1S/C12H12F3N3O.C12H12F3N3.Zn/c1-11(19,9-2-5-16-6-3-9)10-4-7-18(17-10)8-12(13,14)15;1-9(10-2-5-16-6-3-10)11-4-7-18(17-11)8-12(13,14)15;/h2-7,19H,8H2,1H3;2-7,9H,8H2,1H3;
InChIKeyMPHAQSBYISBHFH-UHFFFAOYSA-N
XLogP5.09
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.88
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-2-ylpiperidin-4-ol
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{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidyl}(2-pyridyl)methanol
CID 53193338
2-[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-7-yl]hexan-2-ol
CID 21027358
1-[3-(4-Fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-3-pyridin-3-ylpropan-1-ol
CID 21992367
2-{5-[1-(4-Fluorophenyl)-1H-pyrazol-3-yl]-2-pyridinyl}-2-propanol
CID 58302323
2-(5-Fluoro-2-pyridinyl)-2-pyrazol-1-yl-1,1-dipyridin-3-ylethanol
CID 66962323
2-[4-(3,5-Dipyridin-2-ylpyrazol-1-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87457278
(2R)-2-[5-(3-cyclopropylpyrazolo[1,5-a]pyridin-2-yl)pyridin-3-yl]-1,1,1-trifluoropropan-2-ol
CID 117607326
6-[[3-Fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol
CID 126658915
6-[[3-Fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-7-ol
CID 126658955
2-Methyl-4-[1-methyl-5-[3-[6-methyl-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]butyl]pyrazol-4-yl]-6-propan-2-ylpyridine
CID 132076832
2-[5-(3-Cyclopropylpyrazolo[1,5-a]pyridin-2-yl)-3-pyridinyl]-1,1,1-trifluoropropan-2-ol
CID 132234692

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc?
The IUPAC name of 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc (CID 163781892) is 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc.
What is the SMILES notation for 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc?
The canonical SMILES for 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc is CC(O)(c1ccncc1)c1ccn(CC(F)(F)F)n1.CC(c1ccncc1)c1ccn(CC(F)(F)F)n1.[Zn].
What is the InChIKey of 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc?
The InChIKey is MPHAQSBYISBHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O.C12H12F3N3.Zn/c1-11(19,9-2-5-16-6-3-9)10-4-7-18(17-10)8-12(13,14)15;1-9(10-2-5-16-6-3-10)11-4-7-18(17-11)8-12(13,14)15;/h2-7,19H,8H2,1H3;2-7,9H,8H2,1H3;.
What are the key properties of 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc?
1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc has a molecular weight of 591.88 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanol;4-[1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethyl]pyridine;zinc is sourced from PubChem (CID 163781892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).