5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one

C11H12ClN3O2 — CID 20571000

IUPAC5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one
SMILESNc1cc(=O)n(CCOc2ccccc2Cl)[nH]1
InChIInChI=1S/C11H12ClN3O2/c12-8-3-1-2-4-9(8)17-6-5-15-11(16)7-10(13)14-15/h1-4,7,14H,5-6,13H2
InChIKeyZHNSFVQTKQMJCM-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.49
Rot. Bonds4

About 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one

5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one (PubChem CID 20571000) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one
PubChem CID20571000
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one
SMILESNc1cc(=O)n(CCOc2ccccc2Cl)[nH]1
InChIInChI=1S/C11H12ClN3O2/c12-8-3-1-2-4-9(8)17-6-5-15-11(16)7-10(13)14-15/h1-4,7,14H,5-6,13H2
InChIKeyZHNSFVQTKQMJCM-UHFFFAOYSA-N
XLogP1.49
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one (CID 20571000) is 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one is Nc1cc(=O)n(CCOc2ccccc2Cl)[nH]1.
What is the InChIKey of 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one?
The InChIKey is ZHNSFVQTKQMJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c12-8-3-1-2-4-9(8)17-6-5-15-11(16)7-10(13)14-15/h1-4,7,14H,5-6,13H2.
What are the key properties of 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one?
5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one has a molecular weight of 253.69 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 20571000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).