2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol

C21H24N2O2 — CID 162346434

IUPAC2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(-c2ccn(Cc3ccccc3)n2)c(O)c1
InChIInChI=1S/C21H24N2O2/c1-2-3-5-10-17-13-19(24)21(20(25)14-17)18-11-12-23(22-18)15-16-8-6-4-7-9-16/h4,6-9,11-14,24-25H,2-3,5,10,15H2,1H3
InChIKeyXJJKFBQVLOHOCU-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.74
Rot. Bonds7

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

2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol (PubChem CID 162346434) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
PubChem CID162346434
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)c(-c2ccn(Cc3ccccc3)n2)c(O)c1
InChIInChI=1S/C21H24N2O2/c1-2-3-5-10-17-13-19(24)21(20(25)14-17)18-11-12-23(22-18)15-16-8-6-4-7-9-16/h4,6-9,11-14,24-25H,2-3,5,10,15H2,1H3
InChIKeyXJJKFBQVLOHOCU-UHFFFAOYSA-N
XLogP4.74
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.74
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

dodecylbenzene;phenol
CID 159734519
hexylbenzene;hydrogen peroxide
CID 90001206
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
2-(1-benzylpyrazol-3-yl)pyridine
CID 71374413
1-benzyl-4-pentyltriazole
CID 71590860
2-benzyl-5-pentadecylphenol
CID 10938093
pentylbenzene;phosphorous acid
CID 174842783
5-hexylbenzene-1,2,3-triol
CID 54026211

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol (CID 162346434) is 2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(-c2ccn(Cc3ccccc3)n2)c(O)c1.
What is the InChIKey of 2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
The InChIKey is XJJKFBQVLOHOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-3-5-10-17-13-19(24)21(20(25)14-17)18-11-12-23(22-18)15-16-8-6-4-7-9-16/h4,6-9,11-14,24-25H,2-3,5,10,15H2,1H3.
What are the key properties of 2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol?
2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol has a molecular weight of 336.44 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazol-3-yl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 162346434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).