4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride

C16H23ClN2O2 — CID 163332795

IUPAC4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
SMILESCOc1ccccc1OCCCCc1c(C)n[nH]c1C.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-12-14(13(2)18-17-12)8-6-7-11-20-16-10-5-4-9-15(16)19-3;/h4-5,9-10H,6-8,11H2,1-3H3,(H,17,18);1H
InChIKeyGAHDCJNCESMOKN-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.86
Rot. Bonds7

About 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride

4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride (PubChem CID 163332795) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
PubChem CID163332795
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
SMILESCOc1ccccc1OCCCCc1c(C)n[nH]c1C.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-12-14(13(2)18-17-12)8-6-7-11-20-16-10-5-4-9-15(16)19-3;/h4-5,9-10H,6-8,11H2,1-3H3,(H,17,18);1H
InChIKeyGAHDCJNCESMOKN-UHFFFAOYSA-N
XLogP3.86
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
CID 2304782
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole
CID 6482601
3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
CID 2057777
2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl 2-methoxybenzoate
CID 75441351
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole
CID 2057791
4-[2-(3-methoxyphenoxy)ethyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 11948795
4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 163332805
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]ethanamine
CID 28910618
[3-[(2-methoxyphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine
CID 54850918
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
The IUPAC name of 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride (CID 163332795) is 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride.
What is the SMILES notation for 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
The canonical SMILES for 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride is COc1ccccc1OCCCCc1c(C)n[nH]c1C.Cl.
What is the InChIKey of 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
The InChIKey is GAHDCJNCESMOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c1-12-14(13(2)18-17-12)8-6-7-11-20-16-10-5-4-9-15(16)19-3;/h4-5,9-10H,6-8,11H2,1-3H3,(H,17,18);1H.
What are the key properties of 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride has a molecular weight of 310.82 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride is sourced from PubChem (CID 163332795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).