2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol

C21H30N2O — CID 135827490

IUPAC2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol
SMILESCc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n(C)n1
InChIInChI=1S/C21H30N2O/c1-14-11-16(23(8)22-14)10-9-15-12-17(20(2,3)4)19(24)18(13-15)21(5,6)7/h9-13,24H,1-8H3/b10-9+
InChIKeyCNGLADDBNIYYRC-MDZDMXLPSA-N
MW326.48 g/mol
LogP5.20
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol

2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol (PubChem CID 135827490) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol
PubChem CID135827490
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol
SMILESCc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n(C)n1
InChIInChI=1S/C21H30N2O/c1-14-11-16(23(8)22-14)10-9-15-12-17(20(2,3)4)19(24)18(13-15)21(5,6)7/h9-13,24H,1-8H3/b10-9+
InChIKeyCNGLADDBNIYYRC-MDZDMXLPSA-N
XLogP5.20
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(Dimethylamino)ethyl]-4-(1,3,5-trimethylpyrazol-4-yl)phenol
CID 25192947
2-(3,5-Dimethyl-1-phenylpyrazol-4-yl)phenol
CID 832558
PD 127443
CID 135515412
4-(5-(2,5-dimethylphenyl)-1-methyl-1H-pyrazol-3-yl)phenol
CID 135546507
4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]benzenol
CID 1478286
2-(1-benzyl-3-phenyl-1H-pyrazol-5-yl)phenol
CID 2380220
1-{[(1,3,5-trimethyl-1H-pyrazol-4-yl)imino]methyl}-2-naphthol
CID 780497
2-[1-Methyl-3-(1,1,2,2-tetrafluoroethyl)pyrazol-5-yl]phenol
CID 972477
2,6-Di-tert-butyl-4-[2-(1,5-dimethyl-1H-pyrazol-3-yl)-vinyl]-phenol
CID 135827482
2,6-Diisopropyl-4-[2-(5-methyl-1H-pyrazol-3-yl)-vinyl]-phenol
CID 135827485
4-Prop-2-enyl-2-(1-prop-2-enylpyrazol-3-yl)phenol
CID 155533142
2-(1-Methyl-1H-Pyrazol-5-Yl)Phenol
CID 2804778

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol (CID 135827490) is 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol is Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n(C)n1.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol?
The InChIKey is CNGLADDBNIYYRC-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H30N2O/c1-14-11-16(23(8)22-14)10-9-15-12-17(20(2,3)4)19(24)18(13-15)21(5,6)7/h9-13,24H,1-8H3/b10-9+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol?
2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol has a molecular weight of 326.48 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-2-(2,5-dimethylpyrazol-3-yl)ethenyl]phenol is sourced from PubChem (CID 135827490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).