2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride

C13H19Cl2N3O — CID 67461306

IUPAC2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride
SMILESCN(C)CCn1cc(-c2ccccc2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C13H17N3O.2ClH/c1-15(2)8-9-16-10-12(13(17)14-16)11-6-4-3-5-7-11;;/h3-7,10H,8-9H2,1-2H3,(H,14,17);2*1H
InChIKeyKGBVGQJCRCCMMT-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.25
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride

2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride (PubChem CID 67461306) has the molecular formula C13H19Cl2N3O and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride
PubChem CID67461306
Molecular FormulaC13H19Cl2N3O
Molecular Weight304.22 g/mol
Exact Mass303.09
IUPAC Name2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride
SMILESCN(C)CCn1cc(-c2ccccc2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C13H17N3O.2ClH/c1-15(2)8-9-16-10-12(13(17)14-16)11-6-4-3-5-7-11;;/h3-7,10H,8-9H2,1-2H3,(H,14,17);2*1H
InChIKeyKGBVGQJCRCCMMT-UHFFFAOYSA-N
XLogP2.25
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride (CID 67461306) is 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride is CN(C)CCn1cc(-c2ccccc2)c(=O)[nH]1.Cl.Cl.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride?
The InChIKey is KGBVGQJCRCCMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.2ClH/c1-15(2)8-9-16-10-12(13(17)14-16)11-6-4-3-5-7-11;;/h3-7,10H,8-9H2,1-2H3,(H,14,17);2*1H.
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride?
2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride has a molecular weight of 304.22 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-phenyl-1H-pyrazol-5-one;dihydrochloride is sourced from PubChem (CID 67461306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).