4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid

C13H15N3O5 — CID 17389561

IUPAC4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid
SMILESNCCc1c(-c2ccccc2)[nH][nH]c1=O.O=C(O)C(=O)O
InChIInChI=1S/C11H13N3O.C2H2O4/c12-7-6-9-10(13-14-11(9)15)8-4-2-1-3-5-8;3-1(4)2(5)6/h1-5H,6-7,12H2,(H2,13,14,15);(H,3,4)(H,5,6)
InChIKeyPNTFFRGATDTVBI-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.03
Rot. Bonds3

About 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid

4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid (PubChem CID 17389561) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid
PubChem CID17389561
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid
SMILESNCCc1c(-c2ccccc2)[nH][nH]c1=O.O=C(O)C(=O)O
InChIInChI=1S/C11H13N3O.C2H2O4/c12-7-6-9-10(13-14-11(9)15)8-4-2-1-3-5-8;3-1(4)2(5)6/h1-5H,6-7,12H2,(H2,13,14,15);(H,3,4)(H,5,6)
InChIKeyPNTFFRGATDTVBI-UHFFFAOYSA-N
XLogP0.03
TPSA149.27 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid?
The IUPAC name of 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid (CID 17389561) is 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid.
What is the SMILES notation for 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid?
The canonical SMILES for 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid is NCCc1c(-c2ccccc2)[nH][nH]c1=O.O=C(O)C(=O)O.
What is the InChIKey of 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid?
The InChIKey is PNTFFRGATDTVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O.C2H2O4/c12-7-6-9-10(13-14-11(9)15)8-4-2-1-3-5-8;3-1(4)2(5)6/h1-5H,6-7,12H2,(H2,13,14,15);(H,3,4)(H,5,6).
What are the key properties of 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid?
4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid has a molecular weight of 293.28 g/mol, XLogP of 0.03, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one;oxalic acid is sourced from PubChem (CID 17389561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).