2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol

C31H46N2O2 — CID 135546206

IUPAC2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
SMILESCC(C)(C)c1cc(C2=NNC(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H46N2O2/c1-28(2,3)20-13-18(14-21(26(20)34)29(4,5)6)24-17-25(33-32-24)19-15-22(30(7,8)9)27(35)23(16-19)31(10,11)12/h13-16,24,32,34-35H,17H2,1-12H3
InChIKeyGYTQBGJHUMYKDB-UHFFFAOYSA-N
MW478.72 g/mol
LogP7.73
Rot. Bonds2

About 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol

2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol (PubChem CID 135546206) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
PubChem CID135546206
Molecular FormulaC31H46N2O2
Molecular Weight478.72 g/mol
Exact Mass478.36
IUPAC Name2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
SMILESCC(C)(C)c1cc(C2=NNC(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H46N2O2/c1-28(2,3)20-13-18(14-21(26(20)34)29(4,5)6)24-17-25(33-32-24)19-15-22(30(7,8)9)27(35)23(16-19)31(10,11)12/h13-16,24,32,34-35H,17H2,1-12H3
InChIKeyGYTQBGJHUMYKDB-UHFFFAOYSA-N
XLogP7.73
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cambridge id 6605013
CID 2905011
2-[3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 135971393
2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-methylphenol
CID 2936980
2-(5-(4-Fluorophenyl)-4,5-dihydro-1H-pyrazol-3-YL)phenol
CID 3430440
2-[5-(2-Fluorophenyl)-2-pyrazolin-3-yl]phenol
CID 5175667
4-[5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]benzene-1,3-diol
CID 136226201
2-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 166633111
4-[[4-hydroxy-3-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenyl]methyl]-2-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 53248952
2-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 3830634
2-[(5S)-5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 719839
Phenol, 2-[4,5-dihydro-5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-
CID 3139422
2-[(5S)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 136196485

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol (CID 135546206) is 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol is CC(C)(C)c1cc(C2=NNC(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol?
The InChIKey is GYTQBGJHUMYKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O2/c1-28(2,3)20-13-18(14-21(26(20)34)29(4,5)6)24-17-25(33-32-24)19-15-22(30(7,8)9)27(35)23(16-19)31(10,11)12/h13-16,24,32,34-35H,17H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol?
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol has a molecular weight of 478.72 g/mol, XLogP of 7.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 135546206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).