1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole

C19H19ClN2O — CID 19759769

IUPAC1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole
SMILESClc1cc(Cc2ccccc2)ccc1OCCCn1cccn1
InChIInChI=1S/C19H19ClN2O/c20-18-15-17(14-16-6-2-1-3-7-16)8-9-19(18)23-13-5-12-22-11-4-10-21-22/h1-4,6-11,15H,5,12-14H2
InChIKeyVQLZOWMWAAZTSH-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.60
Rot. Bonds7

About 1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole

1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole (PubChem CID 19759769) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole.

Molecular Properties

Compound Name1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole
PubChem CID19759769
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole
SMILESClc1cc(Cc2ccccc2)ccc1OCCCn1cccn1
InChIInChI=1S/C19H19ClN2O/c20-18-15-17(14-16-6-2-1-3-7-16)8-9-19(18)23-13-5-12-22-11-4-10-21-22/h1-4,6-11,15H,5,12-14H2
InChIKeyVQLZOWMWAAZTSH-UHFFFAOYSA-N
XLogP4.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-benzyl-2-chlorophenoxy)propyl]pyrazole?
The IUPAC name of 1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole (CID 19759769) is 1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole.
What is the SMILES notation for 1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole?
The canonical SMILES for 1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole is Clc1cc(Cc2ccccc2)ccc1OCCCn1cccn1.
What is the InChIKey of 1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole?
The InChIKey is VQLZOWMWAAZTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c20-18-15-17(14-16-6-2-1-3-7-16)8-9-19(18)23-13-5-12-22-11-4-10-21-22/h1-4,6-11,15H,5,12-14H2.
What are the key properties of 1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole?
1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole has a molecular weight of 326.83 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzyl-2-chlorophenoxy)propyl]pyrazole is sourced from PubChem (CID 19759769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).