[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone

C14H16F3N3O2 — CID 3147342

IUPAC[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1cccnc1
InChIInChI=1S/C14H16F3N3O2/c1-12(2,3)13(22)7-10(14(15,16)17)19-20(13)11(21)9-5-4-6-18-8-9/h4-6,8,22H,7H2,1-3H3
InChIKeyJKGHSEJTMNWIAS-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.58
Rot. Bonds1

About [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone

[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 3147342) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
PubChem CID3147342
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Name[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1cccnc1
InChIInChI=1S/C14H16F3N3O2/c1-12(2,3)13(22)7-10(14(15,16)17)19-20(13)11(21)9-5-4-6-18-8-9/h4-6,8,22H,7H2,1-3H3
InChIKeyJKGHSEJTMNWIAS-UHFFFAOYSA-N
XLogP2.58
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 819312
[(5R)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 692515
[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 831754
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 768861
[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 571576
(5-tert-butyl-5-hydroxy-3-methyl-4H-pyrazol-1-yl)-phenylmethanone
CID 3101234
(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-pyridin-3-ylmethanone
CID 2845042
(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)-pyridin-3-ylmethanone
CID 571594
[(5R)-5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 1369065
[5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3838990
[(3R,3aR,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 126107562

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (CID 3147342) is [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1cccnc1.
What is the InChIKey of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is JKGHSEJTMNWIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-12(2,3)13(22)7-10(14(15,16)17)19-20(13)11(21)9-5-4-6-18-8-9/h4-6,8,22H,7H2,1-3H3.
What are the key properties of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 315.29 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 3147342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).