(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one

C20H26N2O2 — CID 5471160

IUPAC(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one
SMILESCC(C)(C)c1cc(C(=O)/C=C/c2ccn[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26N2O2/c1-19(2,3)15-11-13(12-16(18(15)24)20(4,5)6)17(23)8-7-14-9-10-21-22-14/h7-12,24H,1-6H3,(H,21,22)/b8-7+
InChIKeyMIKNOXVYSSHZAA-BQYQJAHWSA-N
MW326.44 g/mol
LogP4.61
Rot. Bonds3

About (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one

(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one (PubChem CID 5471160) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one
PubChem CID5471160
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one
SMILESCC(C)(C)c1cc(C(=O)/C=C/c2ccn[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26N2O2/c1-19(2,3)15-11-13(12-16(18(15)24)20(4,5)6)17(23)8-7-14-9-10-21-22-14/h7-12,24H,1-6H3,(H,21,22)/b8-7+
InChIKeyMIKNOXVYSSHZAA-BQYQJAHWSA-N
XLogP4.61
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-(2-hydroxy-5-methylphenyl)-1H-pyrazol-4-yl)(4-methoxyphenyl)methanone
CID 921980
(3-(2-hydroxyphenyl)-1H-pyrazol-4-yl)(o-tolyl)methanone
CID 886169
(4-fluorophenyl)(3-(2-hydroxyphenyl)-1H-pyrazol-4-yl)methanone
CID 659733
N'-(5-tert-butyl-2-hydroxybenzylidene)-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135473308
N'-[(Z)-(3,5-DI-Tert-butyl-4-hydroxyphenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135693595
[3-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl](3-methylphenyl)methanone
CID 851666
[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl](3-methylphenyl)methanone
CID 1418584
[3-(2-Hydroxy-phenyl)-1H-pyrazol-4-yl]-p-tolyl-methanone
CID 921576
(3-(2-hydroxyphenyl)-1H-pyrazol-4-yl)(phenyl)methanone
CID 921855
(4-tert-butylphenyl)[5-(2-hydroxyphenyl)-1H-pyrazol-4-yl]methanone
CID 1877085
2-Hydroxy-5-(1H-pyrazol-3-yl)benzoic acid
CID 136302325
(E)-N'-(3-allyl-2-hydroxybenzylidene)-3-(tert-butyl)-1H-pyrazole-5-carbohydrazide
CID 135411689

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one (CID 5471160) is (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one is CC(C)(C)c1cc(C(=O)/C=C/c2ccn[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one?
The InChIKey is MIKNOXVYSSHZAA-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-19(2,3)15-11-13(12-16(18(15)24)20(4,5)6)17(23)8-7-14-9-10-21-22-14/h7-12,24H,1-6H3,(H,21,22)/b8-7+.
What are the key properties of (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one?
(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one has a molecular weight of 326.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(1H-pyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 5471160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).