4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole

C17H24N2O — CID 2238014

IUPAC4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1cccc(C)c1OCCCCc1c(C)n[nH]c1C
InChIInChI=1S/C17H24N2O/c1-12-8-7-9-13(2)17(12)20-11-6-5-10-16-14(3)18-19-15(16)4/h7-9H,5-6,10-11H2,1-4H3,(H,18,19)
InChIKeyJEYXIJNAQRWGGT-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.05
Rot. Bonds6

About 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole

4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 2238014) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
PubChem CID2238014
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1cccc(C)c1OCCCCc1c(C)n[nH]c1C
InChIInChI=1S/C17H24N2O/c1-12-8-7-9-13(2)17(12)20-11-6-5-10-16-14(3)18-19-15(16)4/h7-9H,5-6,10-11H2,1-4H3,(H,18,19)
InChIKeyJEYXIJNAQRWGGT-UHFFFAOYSA-N
XLogP4.05
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.05
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-bis(4-methoxyphenyl)-1H-pyrazole
CID 658538
3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
CID 2057777
4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
CID 2058016
3-(3,5-diethyl-1H-pyrazol-4-yloxy)-5-methylbenzonitrile
CID 21949901
4-[4-(2-fluorophenoxy)butyl]-3,5-dimethyl-1H-pyrazole
CID 2055996
3,5-dimethyl-4-[3-(4-methylphenoxy)propyl]-1H-pyrazole
CID 2056430
3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole
CID 2237961
CID 16187655
CID 16187655
3-[(3,5-diethyl-1H-pyrazol-4-yl)oxy]benzonitrile
CID 9813536
5-(4-Butoxy-phenyl)-4-methyl-1H-pyrazole
CID 11322177
Lersivirine metabolite M21
CID 21949819
3-(4-methoxyphenyl)-5-phenyl-1H-pyrazole
CID 290611

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole (CID 2238014) is 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole is Cc1cccc(C)c1OCCCCc1c(C)n[nH]c1C.
What is the InChIKey of 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is JEYXIJNAQRWGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-8-7-9-13(2)17(12)20-11-6-5-10-16-14(3)18-19-15(16)4/h7-9H,5-6,10-11H2,1-4H3,(H,18,19).
What are the key properties of 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole?
4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 272.39 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 2238014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).