2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol

C18H26N2O — CID 12795218

IUPAC2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C18H26N2O/c1-12-8-9-20(19-12)13-10-14(17(2,3)4)16(21)15(11-13)18(5,6)7/h8-11,21H,1-7H3
InChIKeyCBDDPKSPCBGNMN-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.48
Rot. Bonds1

About 2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol

2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol (PubChem CID 12795218) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol
PubChem CID12795218
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C18H26N2O/c1-12-8-9-20(19-12)13-10-14(17(2,3)4)16(21)15(11-13)18(5,6)7/h8-11,21H,1-7H3
InChIKeyCBDDPKSPCBGNMN-UHFFFAOYSA-N
XLogP4.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-methylpyrazole
CID 155445813
3-bromo-5-(3-methylpyrazol-1-yl)benzoic acid
CID 102823509
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenol
CID 141047471
ethane;3-methyl-1-phenylpyrazole
CID 91357840
ethane;3-methyl-1-(4-methylphenyl)pyrazole
CID 123320873
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2-chloro-4-(3-methylpyrazol-1-yl)benzoyl chloride
CID 22605446
N-butyl-3-tert-butyl-2-hydroxy-5-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 126700360
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol (CID 12795218) is 2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol?
The InChIKey is CBDDPKSPCBGNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-12-8-9-20(19-12)13-10-14(17(2,3)4)16(21)15(11-13)18(5,6)7/h8-11,21H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol?
2,6-ditert-butyl-4-(3-methylpyrazol-1-yl)phenol has a molecular weight of 286.42 g/mol, XLogP of 4.48, 1 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-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 12795218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).