3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride

C16H23ClN2O — CID 11948800

IUPAC3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride
SMILESCc1n[nH]c(C)c1CCOc1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-11(2)14-5-7-15(8-6-14)19-10-9-16-12(3)17-18-13(16)4;/h5-8,11H,9-10H2,1-4H3,(H,17,18);1H
InChIKeyVAGCCWATCIXHBN-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.19
Rot. Bonds5

About 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride

3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride (PubChem CID 11948800) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride
PubChem CID11948800
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride
SMILESCc1n[nH]c(C)c1CCOc1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-11(2)14-5-7-15(8-6-14)19-10-9-16-12(3)17-18-13(16)4;/h5-8,11H,9-10H2,1-4H3,(H,17,18);1H
InChIKeyVAGCCWATCIXHBN-UHFFFAOYSA-N
XLogP4.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride?
The IUPAC name of 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride (CID 11948800) is 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride.
What is the SMILES notation for 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride?
The canonical SMILES for 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride is Cc1n[nH]c(C)c1CCOc1ccc(C(C)C)cc1.Cl.
What is the InChIKey of 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride?
The InChIKey is VAGCCWATCIXHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.ClH/c1-11(2)14-5-7-15(8-6-14)19-10-9-16-12(3)17-18-13(16)4;/h5-8,11H,9-10H2,1-4H3,(H,17,18);1H.
What are the key properties of 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride?
3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride has a molecular weight of 294.83 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(4-propan-2-ylphenoxy)ethyl]-1H-pyrazole;hydrochloride is sourced from PubChem (CID 11948800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).