(4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone

C22H26N2O2 — CID 5160146

IUPAC(4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone
SMILESCCC1(O)CC(c2ccccc2)=NN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N2O2/c1-5-22(26)15-19(16-9-7-6-8-10-16)23-24(22)20(25)17-11-13-18(14-12-17)21(2,3)4/h6-14,26H,5,15H2,1-4H3
InChIKeyRTMBRIPZVKOESW-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.33
Rot. Bonds3

About (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone

(4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone (PubChem CID 5160146) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone
PubChem CID5160146
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone
SMILESCCC1(O)CC(c2ccccc2)=NN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N2O2/c1-5-22(26)15-19(16-9-7-6-8-10-16)23-24(22)20(25)17-11-13-18(14-12-17)21(2,3)4/h6-14,26H,5,15H2,1-4H3
InChIKeyRTMBRIPZVKOESW-UHFFFAOYSA-N
XLogP4.33
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096
[(5R)-5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]-(2-fluorophenyl)methanone
CID 823665
[(5R)-5-hydroxy-5-methyl-3-phenyl-4H-pyrazol-1-yl]-phenylmethanone
CID 51426988
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1366647
(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871
(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7370875
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1111733
1-(5-hydroxy-5-methyl-3-phenyl-4H-pyrazol-1-yl)ethanone
CID 3714362
(4-tert-butylphenyl)-[5-(4-chlorophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone
CID 3107201
1-(5-hydroxy-3,5-diphenyl-4H-pyrazol-1-yl)ethanone
CID 102387868
(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869190
ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 3147075

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone (CID 5160146) is (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone is CCC1(O)CC(c2ccccc2)=NN1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone?
The InChIKey is RTMBRIPZVKOESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-5-22(26)15-19(16-9-7-6-8-10-16)23-24(22)20(25)17-11-13-18(14-12-17)21(2,3)4/h6-14,26H,5,15H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone?
(4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone has a molecular weight of 350.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(5-ethyl-5-hydroxy-3-phenyl-4H-pyrazol-1-yl)methanone is sourced from PubChem (CID 5160146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).