1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one

C18H23F3N2O2 — CID 15999515

IUPAC1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCC(C)CC1=NN(C(=O)CCCc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O2/c1-13(2)11-15-12-17(25,18(19,20)21)23(22-15)16(24)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,25H,6,9-12H2,1-2H3
InChIKeyYRBOAFXMNHYPHF-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.89
Rot. Bonds6

About 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one

1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (PubChem CID 15999515) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
PubChem CID15999515
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCC(C)CC1=NN(C(=O)CCCc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O2/c1-13(2)11-15-12-17(25,18(19,20)21)23(22-15)16(24)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,25H,6,9-12H2,1-2H3
InChIKeyYRBOAFXMNHYPHF-UHFFFAOYSA-N
XLogP3.89
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (CID 15999515) is 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is CC(C)CC1=NN(C(=O)CCCc2ccccc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The InChIKey is YRBOAFXMNHYPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-13(2)11-15-12-17(25,18(19,20)21)23(22-15)16(24)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,25H,6,9-12H2,1-2H3.
What are the key properties of 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one has a molecular weight of 356.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 15999515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).