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

C21H25Cl2N3O2 — CID 3046981

IUPAC3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCOc1ccc(-c2cn(-c3ccc(Cl)cc3)nc2OCCCN(C)C)cc1.Cl
InChIInChI=1S/C21H24ClN3O2.ClH/c1-24(2)13-4-14-27-21-20(16-5-11-19(26-3)12-6-16)15-25(23-21)18-9-7-17(22)8-10-18;/h5-12,15H,4,13-14H2,1-3H3;1H
InChIKeyKVVGZPGXGDILBR-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.95
Rot. Bonds8

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

3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 3046981) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID3046981
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCOc1ccc(-c2cn(-c3ccc(Cl)cc3)nc2OCCCN(C)C)cc1.Cl
InChIInChI=1S/C21H24ClN3O2.ClH/c1-24(2)13-4-14-27-21-20(16-5-11-19(26-3)12-6-16)15-25(23-21)18-9-7-17(22)8-10-18;/h5-12,15H,4,13-14H2,1-3H3;1H
InChIKeyKVVGZPGXGDILBR-UHFFFAOYSA-N
XLogP4.95
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.95
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-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride (CID 3046981) is 3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride is COc1ccc(-c2cn(-c3ccc(Cl)cc3)nc2OCCCN(C)C)cc1.Cl.
What is the InChIKey of 3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is KVVGZPGXGDILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2.ClH/c1-24(2)13-4-14-27-21-20(16-5-11-19(26-3)12-6-16)15-25(23-21)18-9-7-17(22)8-10-18;/h5-12,15H,4,13-14H2,1-3H3;1H.
What are the key properties of 3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride?
3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 422.36 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-4-(4-methoxyphenyl)pyrazol-3-yl]oxy-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3046981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).