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

C12H14ClN3O2 — CID 20570974

IUPAC5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one
SMILESCC(Cn1[nH]c(N)cc1=O)Oc1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O2/c1-8(7-16-12(17)6-11(14)15-16)18-10-4-2-3-9(13)5-10/h2-6,8,15H,7,14H2,1H3
InChIKeyZYCLKWRVSFLFJG-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.88
Rot. Bonds4

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

5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one (PubChem CID 20570974) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one
PubChem CID20570974
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one
SMILESCC(Cn1[nH]c(N)cc1=O)Oc1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O2/c1-8(7-16-12(17)6-11(14)15-16)18-10-4-2-3-9(13)5-10/h2-6,8,15H,7,14H2,1H3
InChIKeyZYCLKWRVSFLFJG-UHFFFAOYSA-N
XLogP1.88
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.88
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-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one?
The IUPAC name of 5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one (CID 20570974) is 5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one is CC(Cn1[nH]c(N)cc1=O)Oc1cccc(Cl)c1.
What is the InChIKey of 5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one?
The InChIKey is ZYCLKWRVSFLFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-8(7-16-12(17)6-11(14)15-16)18-10-4-2-3-9(13)5-10/h2-6,8,15H,7,14H2,1H3.
What are the key properties of 5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one?
5-amino-2-[2-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one has a molecular weight of 267.72 g/mol, XLogP of 1.88, 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-(3-chlorophenoxy)propyl]-1H-pyrazol-3-one is sourced from PubChem (CID 20570974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).