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

C16H23ClN2O2 — CID 23723114

IUPAC4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
SMILESCOc1ccc(OCCCCc2c(C)n[nH]c2C)cc1.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-12-16(13(2)18-17-12)6-4-5-11-20-15-9-7-14(19-3)8-10-15;/h7-10H,4-6,11H2,1-3H3,(H,17,18);1H
InChIKeyMRRFERVJRVFBGQ-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.86
Rot. Bonds7

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

4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride (PubChem CID 23723114) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
PubChem CID23723114
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
SMILESCOc1ccc(OCCCCc2c(C)n[nH]c2C)cc1.Cl
InChIInChI=1S/C16H22N2O2.ClH/c1-12-16(13(2)18-17-12)6-4-5-11-20-15-9-7-14(19-3)8-10-15;/h7-10H,4-6,11H2,1-3H3,(H,17,18);1H
InChIKeyMRRFERVJRVFBGQ-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 ≤ 500310.83
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
The IUPAC name of 4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride (CID 23723114) is 4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride.
What is the SMILES notation for 4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
The canonical SMILES for 4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride is COc1ccc(OCCCCc2c(C)n[nH]c2C)cc1.Cl.
What is the InChIKey of 4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
The InChIKey is MRRFERVJRVFBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.ClH/c1-12-16(13(2)18-17-12)6-4-5-11-20-15-9-7-14(19-3)8-10-15;/h7-10H,4-6,11H2,1-3H3,(H,17,18);1H.
What are the key properties of 4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
4-[4-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride has a molecular weight of 310.83 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-(4-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride is sourced from PubChem (CID 23723114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).