5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C19H25ClN6O3 — CID 120957059

IUPAC5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCOCCOc1cn(-c2ccccc2)nc1-c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C19H24N6O3.ClH/c1-24-9-8-20-12-15(24)18-21-19(28-23-18)17-16(27-11-10-26-2)13-25(22-17)14-6-4-3-5-7-14;/h3-7,13,15,20H,8-12H2,1-2H3;1H
InChIKeyQERRLRAYTDODSQ-UHFFFAOYSA-N
MW420.90 g/mol
LogP1.95
Rot. Bonds7

About 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120957059) has the molecular formula C19H25ClN6O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120957059
Molecular FormulaC19H25ClN6O3
Molecular Weight420.90 g/mol
Exact Mass420.17
IUPAC Name5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCOCCOc1cn(-c2ccccc2)nc1-c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C19H24N6O3.ClH/c1-24-9-8-20-12-15(24)18-21-19(28-23-18)17-16(27-11-10-26-2)13-25(22-17)14-6-4-3-5-7-14;/h3-7,13,15,20H,8-12H2,1-2H3;1H
InChIKeyQERRLRAYTDODSQ-UHFFFAOYSA-N
XLogP1.95
TPSA90.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120957059) is 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is COCCOc1cn(-c2ccccc2)nc1-c1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is QERRLRAYTDODSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3.ClH/c1-24-9-8-20-12-15(24)18-21-19(28-23-18)17-16(27-11-10-26-2)13-25(22-17)14-6-4-3-5-7-14;/h3-7,13,15,20H,8-12H2,1-2H3;1H.
What are the key properties of 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyethoxy)-1-phenylpyrazol-3-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120957059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).