1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride

C18H23ClN4O — CID 171667724

IUPAC1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride
SMILESCc1cccc(OCCCn2cncc2-c2cn(C)nc2C)c1.Cl
InChIInChI=1S/C18H22N4O.ClH/c1-14-6-4-7-16(10-14)23-9-5-8-22-13-19-11-18(22)17-12-21(3)20-15(17)2;/h4,6-7,10-13H,5,8-9H2,1-3H3;1H
InChIKeyQGDSPKKBFAPKTR-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.79
Rot. Bonds6

About 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride

1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride (PubChem CID 171667724) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride
PubChem CID171667724
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride
SMILESCc1cccc(OCCCn2cncc2-c2cn(C)nc2C)c1.Cl
InChIInChI=1S/C18H22N4O.ClH/c1-14-6-4-7-16(10-14)23-9-5-8-22-13-19-11-18(22)17-12-21(3)20-15(17)2;/h4,6-7,10-13H,5,8-9H2,1-3H3;1H
InChIKeyQGDSPKKBFAPKTR-UHFFFAOYSA-N
XLogP3.79
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.79
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 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride?
The IUPAC name of 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride (CID 171667724) is 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride.
What is the SMILES notation for 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride?
The canonical SMILES for 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride is Cc1cccc(OCCCn2cncc2-c2cn(C)nc2C)c1.Cl.
What is the InChIKey of 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride?
The InChIKey is QGDSPKKBFAPKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.ClH/c1-14-6-4-7-16(10-14)23-9-5-8-22-13-19-11-18(22)17-12-21(3)20-15(17)2;/h4,6-7,10-13H,5,8-9H2,1-3H3;1H.
What are the key properties of 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride?
1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[3-[3-(3-methylphenoxy)propyl]imidazol-4-yl]pyrazole;hydrochloride is sourced from PubChem (CID 171667724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).