4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C20H28F3N3O — CID 136601807

IUPAC4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1cc(C(C)(C)C)cc(CNC(C)(C)C)c1O
InChIInChI=1S/C20H28F3N3O/c1-18(2,3)13-8-12(11-24-19(4,5)6)17(27)14(9-13)15-10-16(20(21,22)23)25-26(15)7/h8-10,24,27H,11H2,1-7H3
InChIKeyOPDQMTXABLNHDG-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.00
Rot. Bonds3

About 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 136601807) has the molecular formula C20H28F3N3O and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID136601807
Molecular FormulaC20H28F3N3O
Molecular Weight383.46 g/mol
Exact Mass383.22
IUPAC Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1cc(C(C)(C)C)cc(CNC(C)(C)C)c1O
InChIInChI=1S/C20H28F3N3O/c1-18(2,3)13-8-12(11-24-19(4,5)6)17(27)14(9-13)15-10-16(20(21,22)23)25-26(15)7/h8-10,24,27H,11H2,1-7H3
InChIKeyOPDQMTXABLNHDG-UHFFFAOYSA-N
XLogP5.00
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2,5-dimethylpyrazol-3-yl)phenol
CID 136504110
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
CID 71816504
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-(trifluoromethyl)-2-pyridinyl]phenol
CID 136601811
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-methyl-3-pyridinyl)phenol;methane
CID 159591465
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride
CID 86718568
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride
CID 86718734
1-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-phenylhydrazine
CID 169386944
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(2-chloro-4-methylphenyl)phenol
CID 90141460
[3-[(tert-butylamino)methyl]-4-hydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methanesulfinate;hydrochloride
CID 174768199
6-N-[(2-fluorophenyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridine-2,6-diamine
CID 71105505
3-fluoro-N-[(4-methyl-3-pyridinyl)methyl]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]aniline
CID 71554165

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 136601807) is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1cc(C(C)(C)C)cc(CNC(C)(C)C)c1O.
What is the InChIKey of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is OPDQMTXABLNHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O/c1-18(2,3)13-8-12(11-24-19(4,5)6)17(27)14(9-13)15-10-16(20(21,22)23)25-26(15)7/h8-10,24,27H,11H2,1-7H3.
What are the key properties of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 383.46 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 136601807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).