1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole

C18H17ClN2O2 — CID 19759768

IUPAC1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole
SMILESClc1cc(Oc2ccccc2)ccc1OCCCn1cccn1
InChIInChI=1S/C18H17ClN2O2/c19-17-14-16(23-15-6-2-1-3-7-15)8-9-18(17)22-13-5-12-21-11-4-10-20-21/h1-4,6-11,14H,5,12-13H2
InChIKeyIGPIFNWPKHKMDL-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.80
Rot. Bonds7

About 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole

1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole (PubChem CID 19759768) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole.

Molecular Properties

Compound Name1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole
PubChem CID19759768
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole
SMILESClc1cc(Oc2ccccc2)ccc1OCCCn1cccn1
InChIInChI=1S/C18H17ClN2O2/c19-17-14-16(23-15-6-2-1-3-7-15)8-9-18(17)22-13-5-12-21-11-4-10-20-21/h1-4,6-11,14H,5,12-13H2
InChIKeyIGPIFNWPKHKMDL-UHFFFAOYSA-N
XLogP4.80
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.80
H-Bond Donors ≤ 50
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 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole?
The IUPAC name of 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole (CID 19759768) is 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole.
What is the SMILES notation for 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole?
The canonical SMILES for 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole is Clc1cc(Oc2ccccc2)ccc1OCCCn1cccn1.
What is the InChIKey of 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole?
The InChIKey is IGPIFNWPKHKMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-17-14-16(23-15-6-2-1-3-7-15)8-9-18(17)22-13-5-12-21-11-4-10-20-21/h1-4,6-11,14H,5,12-13H2.
What are the key properties of 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole?
1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole has a molecular weight of 328.80 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-4-phenoxyphenoxy)propyl]pyrazole is sourced from PubChem (CID 19759768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).