[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone

C15H17F3N2O2 — CID 3123723

IUPAC[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESCCCCC1=NN(C(=O)c2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c1-2-3-9-12-10-14(22,15(16,17)18)20(19-12)13(21)11-7-5-4-6-8-11/h4-8,22H,2-3,9-10H2,1H3
InChIKeyHOHBDZSAXQWNPP-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.33
Rot. Bonds4

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

[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (PubChem CID 3123723) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
PubChem CID3123723
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
SMILESCCCCC1=NN(C(=O)c2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c1-2-3-9-12-10-14(22,15(16,17)18)20(19-12)13(21)11-7-5-4-6-8-11/h4-8,22H,2-3,9-10H2,1H3
InChIKeyHOHBDZSAXQWNPP-UHFFFAOYSA-N
XLogP3.33
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone (CID 3123723) is [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is CCCCC1=NN(C(=O)c2ccccc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
The InChIKey is HOHBDZSAXQWNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-2-3-9-12-10-14(22,15(16,17)18)20(19-12)13(21)11-7-5-4-6-8-11/h4-8,22H,2-3,9-10H2,1H3.
What are the key properties of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone?
[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone has a molecular weight of 314.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 3123723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).