3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride

C22H28ClN3O2 — CID 3046979

IUPAC3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCOc1ccc(-n2cc(-c3ccc(C)cc3)c(OCCCN(C)C)n2)cc1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-17-6-8-18(9-7-17)21-16-25(19-10-12-20(26-4)13-11-19)23-22(21)27-15-5-14-24(2)3;/h6-13,16H,5,14-15H2,1-4H3;1H
InChIKeyKOLIZEIENWLZDF-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.61
Rot. Bonds8

About 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride

3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 3046979) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID3046979
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCOc1ccc(-n2cc(-c3ccc(C)cc3)c(OCCCN(C)C)n2)cc1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-17-6-8-18(9-7-17)21-16-25(19-10-12-20(26-4)13-11-19)23-22(21)27-15-5-14-24(2)3;/h6-13,16H,5,14-15H2,1-4H3;1H
InChIKeyKOLIZEIENWLZDF-UHFFFAOYSA-N
XLogP4.61
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride (CID 3046979) is 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride is COc1ccc(-n2cc(-c3ccc(C)cc3)c(OCCCN(C)C)n2)cc1.Cl.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is KOLIZEIENWLZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-17-6-8-18(9-7-17)21-16-25(19-10-12-20(26-4)13-11-19)23-22(21)27-15-5-14-24(2)3;/h6-13,16H,5,14-15H2,1-4H3;1H.
What are the key properties of 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride?
3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3046979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).