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

C18H23F3N2O2 — CID 15998353

IUPAC1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)CCCc1ccccc1
InChIInChI=1S/C18H23F3N2O2/c1-16(2,3)17(25)12-14(18(19,20)21)22-23(17)15(24)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,25H,7,10-12H2,1-3H3
InChIKeyHWNQHEGRJRNZHM-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.89
Rot. Bonds4

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

1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (PubChem CID 15998353) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
PubChem CID15998353
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)CCCc1ccccc1
InChIInChI=1S/C18H23F3N2O2/c1-16(2,3)17(25)12-14(18(19,20)21)22-23(17)15(24)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,25H,7,10-12H2,1-3H3
InChIKeyHWNQHEGRJRNZHM-UHFFFAOYSA-N
XLogP3.89
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 2869252
cyclopropyl[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3147074
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2869295
1-benzoyl-5-tert-butyl-3-(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2857673
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 2858817
1-[3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3760897
2-Pyrazolin-5-ol, 5-tert-butyl-3-trifluoromethyl-1-(3-methylbenzoyl)-
CID 576778
3-phenyl-1-(phenylacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2869207
1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 2869417
5-tert-butyl-1-(4-iodobenzoyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2869528
3-(4-methylphenyl)-1-(phenylacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2916977
1-Benzoyl-3-butyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-OL
CID 3123723

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (CID 15998353) is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The InChIKey is HWNQHEGRJRNZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-16(2,3)17(25)12-14(18(19,20)21)22-23(17)15(24)11-7-10-13-8-5-4-6-9-13/h4-6,8-9,25H,7,10-12H2,1-3H3.
What are the key properties of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one has a molecular weight of 356.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 15998353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).