3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole

C18H26N2O — CID 2057791

IUPAC3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole
SMILESCc1ccc(OCCCCCCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C18H26N2O/c1-14-9-11-17(12-10-14)21-13-7-5-4-6-8-18-15(2)19-20-16(18)3/h9-12H,4-8,13H2,1-3H3,(H,19,20)
InChIKeyYXZIQUBPJSKQQJ-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.52
Rot. Bonds8

About 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole

3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole (PubChem CID 2057791) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole
PubChem CID2057791
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole
SMILESCc1ccc(OCCCCCCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C18H26N2O/c1-14-9-11-17(12-10-14)21-13-7-5-4-6-8-18-15(2)19-20-16(18)3/h9-12H,4-8,13H2,1-3H3,(H,19,20)
InChIKeyYXZIQUBPJSKQQJ-UHFFFAOYSA-N
XLogP4.52
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
CID 2057777
4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 163332805
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole
CID 6482601
4-[2-(3-methoxyphenoxy)ethyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 11948795
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
[3-(4-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 54850926
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid
CID 118886562

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole (CID 2057791) is 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole is Cc1ccc(OCCCCCCc2c(C)n[nH]c2C)cc1.
What is the InChIKey of 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole?
The InChIKey is YXZIQUBPJSKQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14-9-11-17(12-10-14)21-13-7-5-4-6-8-18-15(2)19-20-16(18)3/h9-12H,4-8,13H2,1-3H3,(H,19,20).
What are the key properties of 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole?
3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole has a molecular weight of 286.42 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole is sourced from PubChem (CID 2057791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).