4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one

C13H18N4O — CID 4715327

IUPAC4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one
SMILESCN(C)c1ccc(-c2[nH][nH]c(=O)c2CCN)cc1
InChIInChI=1S/C13H18N4O/c1-17(2)10-5-3-9(4-6-10)12-11(7-8-14)13(18)16-15-12/h3-6H,7-8,14H2,1-2H3,(H2,15,16,18)
InChIKeyWSFRIARZMZWOFB-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.94
Rot. Bonds4

About 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one

4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one (PubChem CID 4715327) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one
PubChem CID4715327
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one
SMILESCN(C)c1ccc(-c2[nH][nH]c(=O)c2CCN)cc1
InChIInChI=1S/C13H18N4O/c1-17(2)10-5-3-9(4-6-10)12-11(7-8-14)13(18)16-15-12/h3-6H,7-8,14H2,1-2H3,(H2,15,16,18)
InChIKeyWSFRIARZMZWOFB-UHFFFAOYSA-N
XLogP0.94
TPSA77.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one (CID 4715327) is 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one is CN(C)c1ccc(-c2[nH][nH]c(=O)c2CCN)cc1.
What is the InChIKey of 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is WSFRIARZMZWOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17(2)10-5-3-9(4-6-10)12-11(7-8-14)13(18)16-15-12/h3-6H,7-8,14H2,1-2H3,(H2,15,16,18).
What are the key properties of 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 246.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-[4-(dimethylamino)phenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4715327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).