4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one

C11H13N3O3 — CID 117123210

IUPAC4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
SMILESNCCc1c(O)n(-c2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C11H13N3O3/c12-6-5-9-10(16)13-14(11(9)17)7-1-3-8(15)4-2-7/h1-4,15,17H,5-6,12H2,(H,13,16)
InChIKeyYZXLSOVJRZFNLO-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.08
Rot. Bonds3

About 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one

4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one (PubChem CID 117123210) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
PubChem CID117123210
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
SMILESNCCc1c(O)n(-c2ccc(O)cc2)[nH]c1=O
InChIInChI=1S/C11H13N3O3/c12-6-5-9-10(16)13-14(11(9)17)7-1-3-8(15)4-2-7/h1-4,15,17H,5-6,12H2,(H,13,16)
InChIKeyYZXLSOVJRZFNLO-UHFFFAOYSA-N
XLogP0.08
TPSA104.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one?
The IUPAC name of 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one (CID 117123210) is 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one?
The canonical SMILES for 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one is NCCc1c(O)n(-c2ccc(O)cc2)[nH]c1=O.
What is the InChIKey of 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one?
The InChIKey is YZXLSOVJRZFNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c12-6-5-9-10(16)13-14(11(9)17)7-1-3-8(15)4-2-7/h1-4,15,17H,5-6,12H2,(H,13,16).
What are the key properties of 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one?
4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one has a molecular weight of 235.24 g/mol, XLogP of 0.08, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one is sourced from PubChem (CID 117123210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).