2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol

C18H24N2O3 — CID 137103916

IUPAC2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol
SMILESCc1c(C)c(O)c(CCC(C)(C)O)c(C=Cc2ccn[nH]2)c1O
InChIInChI=1S/C18H24N2O3/c1-11-12(2)17(22)15(7-9-18(3,4)23)14(16(11)21)6-5-13-8-10-19-20-13/h5-6,8,10,21-23H,7,9H2,1-4H3,(H,19,20)
InChIKeyNCRZOWBDYUZBRY-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.31
Rot. Bonds5

About 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol

2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol (PubChem CID 137103916) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol
PubChem CID137103916
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol
SMILESCc1c(C)c(O)c(CCC(C)(C)O)c(C=Cc2ccn[nH]2)c1O
InChIInChI=1S/C18H24N2O3/c1-11-12(2)17(22)15(7-9-18(3,4)23)14(16(11)21)6-5-13-8-10-19-20-13/h5-6,8,10,21-23H,7,9H2,1-4H3,(H,19,20)
InChIKeyNCRZOWBDYUZBRY-UHFFFAOYSA-N
XLogP3.31
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol (CID 137103916) is 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol is Cc1c(C)c(O)c(CCC(C)(C)O)c(C=Cc2ccn[nH]2)c1O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol?
The InChIKey is NCRZOWBDYUZBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-11-12(2)17(22)15(7-9-18(3,4)23)14(16(11)21)6-5-13-8-10-19-20-13/h5-6,8,10,21-23H,7,9H2,1-4H3,(H,19,20).
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol?
2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol has a molecular weight of 316.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-[2-(1H-pyrazol-5-yl)ethenyl]benzene-1,4-diol is sourced from PubChem (CID 137103916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).