1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine

C19H26Cl2N4O — CID 11567446

IUPAC1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine
SMILESCc1cc(OCCCCN2CCN(C)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H26Cl2N4O/c1-15-13-19(22-25(15)16-5-6-17(20)18(21)14-16)26-12-4-3-7-24-10-8-23(2)9-11-24/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyRGFIAPCESXOYMJ-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.89
Rot. Bonds7

About 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine

1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine (PubChem CID 11567446) has the molecular formula C19H26Cl2N4O and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine
PubChem CID11567446
Molecular FormulaC19H26Cl2N4O
Molecular Weight397.35 g/mol
Exact Mass396.15
IUPAC Name1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine
SMILESCc1cc(OCCCCN2CCN(C)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H26Cl2N4O/c1-15-13-19(22-25(15)16-5-6-17(20)18(21)14-16)26-12-4-3-7-24-10-8-23(2)9-11-24/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKeyRGFIAPCESXOYMJ-UHFFFAOYSA-N
XLogP3.89
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.89
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-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine?
The IUPAC name of 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine (CID 11567446) is 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine is Cc1cc(OCCCCN2CCN(C)CC2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine?
The InChIKey is RGFIAPCESXOYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N4O/c1-15-13-19(22-25(15)16-5-6-17(20)18(21)14-16)26-12-4-3-7-24-10-8-23(2)9-11-24/h5-6,13-14H,3-4,7-12H2,1-2H3.
What are the key properties of 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine?
1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine has a molecular weight of 397.35 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]-4-methylpiperazine is sourced from PubChem (CID 11567446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).