N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride

C22H28ClN3O — CID 3047023

IUPACN-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride
SMILESCCCCNCCCOc1nn(-c2ccccc2)cc1-c1ccccc1.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-2-3-15-23-16-10-17-26-22-21(19-11-6-4-7-12-19)18-25(24-22)20-13-8-5-9-14-20;/h4-9,11-14,18,23H,2-3,10,15-17H2,1H3;1H
InChIKeyWYPAGOZVWLWCQD-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.12
Rot. Bonds10

About N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride

N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride (PubChem CID 3047023) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride
PubChem CID3047023
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC NameN-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride
SMILESCCCCNCCCOc1nn(-c2ccccc2)cc1-c1ccccc1.Cl
InChIInChI=1S/C22H27N3O.ClH/c1-2-3-15-23-16-10-17-26-22-21(19-11-6-4-7-12-19)18-25(24-22)20-13-8-5-9-14-20;/h4-9,11-14,18,23H,2-3,10,15-17H2,1H3;1H
InChIKeyWYPAGOZVWLWCQD-UHFFFAOYSA-N
XLogP5.12
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride (CID 3047023) is N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride is CCCCNCCCOc1nn(-c2ccccc2)cc1-c1ccccc1.Cl.
What is the InChIKey of N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride?
The InChIKey is WYPAGOZVWLWCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.ClH/c1-2-3-15-23-16-10-17-26-22-21(19-11-6-4-7-12-19)18-25(24-22)20-13-8-5-9-14-20;/h4-9,11-14,18,23H,2-3,10,15-17H2,1H3;1H.
What are the key properties of N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride?
N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 3047023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).