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

C15H16ClF3N2O2 — CID 587136

IUPAC[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H16ClF3N2O2/c1-13(2,3)14(23)8-11(15(17,18)19)20-21(14)12(22)9-5-4-6-10(16)7-9/h4-7,23H,8H2,1-3H3
InChIKeyNBOSOHNFWGCTQS-UHFFFAOYSA-N
MW348.75 g/mol
LogP3.84
Rot. Bonds1

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

[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone (PubChem CID 587136) has the molecular formula C15H16ClF3N2O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone
PubChem CID587136
Molecular FormulaC15H16ClF3N2O2
Molecular Weight348.75 g/mol
Exact Mass348.09
IUPAC Name[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone
SMILESCC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H16ClF3N2O2/c1-13(2,3)14(23)8-11(15(17,18)19)20-21(14)12(22)9-5-4-6-10(16)7-9/h4-7,23H,8H2,1-3H3
InChIKeyNBOSOHNFWGCTQS-UHFFFAOYSA-N
XLogP3.84
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone (CID 587136) is [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone is CC(C)(C)C1(O)CC(C(F)(F)F)=NN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is NBOSOHNFWGCTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O2/c1-13(2,3)14(23)8-11(15(17,18)19)20-21(14)12(22)9-5-4-6-10(16)7-9/h4-7,23H,8H2,1-3H3.
What are the key properties of [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 348.75 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 587136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).