4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one

C12H15N3O2 — CID 115068896

IUPAC4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one
SMILESNCCc1c[nH]n(Cc2ccccc2O)c1=O
InChIInChI=1S/C12H15N3O2/c13-6-5-9-7-14-15(12(9)17)8-10-3-1-2-4-11(10)16/h1-4,7,14,16H,5-6,8,13H2
InChIKeyATFMTXRZAGOCNC-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.43
Rot. Bonds4

About 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one

4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one (PubChem CID 115068896) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one
PubChem CID115068896
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one
SMILESNCCc1c[nH]n(Cc2ccccc2O)c1=O
InChIInChI=1S/C12H15N3O2/c13-6-5-9-7-14-15(12(9)17)8-10-3-1-2-4-11(10)16/h1-4,7,14,16H,5-6,8,13H2
InChIKeyATFMTXRZAGOCNC-UHFFFAOYSA-N
XLogP0.43
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrazol-3-one
CID 115068897
2-[(2-hydroxyphenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylic acid
CID 115068907
4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 115068884
2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 115068932
4-(2-aminoethyl)-2-methyl-1H-pyrazol-3-one
CID 82651242
4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 23334322
ethyl 2-[(2-bromophenyl)methyl]-3-oxo-1H-pyrazole-4-carboxylate
CID 82995614
5-chloro-3-[(2-hydroxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208257
4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068762
4-(3-aminopropyl)-2-(2-fluorophenyl)-1H-pyrazol-3-one
CID 83896489
4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 115068830
N-[[4-(2-aminoethyl)phenyl]methyl]-2-(2-hydroxyphenyl)acetamide
CID 80722829

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one (CID 115068896) is 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one is NCCc1c[nH]n(Cc2ccccc2O)c1=O.
What is the InChIKey of 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is ATFMTXRZAGOCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-6-5-9-7-14-15(12(9)17)8-10-3-1-2-4-11(10)16/h1-4,7,14,16H,5-6,8,13H2.
What are the key properties of 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one?
4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 233.27 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 115068896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).