2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol

C18H26N2O2 — CID 162346442

IUPAC2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(-c2ccnn2C(C)(C)C)c(O)c1
InChIInChI=1S/C18H26N2O2/c1-5-6-7-8-13-11-15(21)17(16(22)12-13)14-9-10-19-20(14)18(2,3)4/h9-12,21-22H,5-8H2,1-4H3
InChIKeyOYFOSAGRFNLEQK-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.45
Rot. Bonds5

About 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol

2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol (PubChem CID 162346442) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
PubChem CID162346442
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(-c2ccnn2C(C)(C)C)c(O)c1
InChIInChI=1S/C18H26N2O2/c1-5-6-7-8-13-11-15(21)17(16(22)12-13)14-9-10-19-20(14)18(2,3)4/h9-12,21-22H,5-8H2,1-4H3
InChIKeyOYFOSAGRFNLEQK-UHFFFAOYSA-N
XLogP4.45
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hexylbenzene-1,2,3-triol
CID 54026211
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
4-(2,6-dihydroxy-4-pentylphenyl)-5-(2-hydroxypropan-2-yl)-2-methylbenzene-1,3-diol
CID 169442102
2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
CID 162346434
2-tert-butyl-4-pentylphenol
CID 19933254
CID 175718629
CID 175718629
5-icosylbenzene-1,3-diol
CID 15775324
5-pentacosylbenzene-1,3-diol
CID 159617875
2,6-dimethyl-4-pentylphenol
CID 22625507
2-[(2-hydroxy-5-pentylphenyl)diazenyl]-4-pentylphenol
CID 177435074
2-iodo-5-pentadecylphenol
CID 11953466
2-ethyl-5-nonylphenol
CID 54394722

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol (CID 162346442) is 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(-c2ccnn2C(C)(C)C)c(O)c1.
What is the InChIKey of 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
The InChIKey is OYFOSAGRFNLEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-6-7-8-13-11-15(21)17(16(22)12-13)14-9-10-19-20(14)18(2,3)4/h9-12,21-22H,5-8H2,1-4H3.
What are the key properties of 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol has a molecular weight of 302.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylpyrazol-3-yl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 162346442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).