4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one

C14H19N3O2 — CID 118332555

IUPAC4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(CCCCO)c(N)c(=O)n1-c1ccccc1
InChIInChI=1S/C14H19N3O2/c1-16-12(9-5-6-10-18)13(15)14(19)17(16)11-7-3-2-4-8-11/h2-4,7-8,18H,5-6,9-10,15H2,1H3
InChIKeyAALSUNUILXCMEU-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.07
Rot. Bonds5

About 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one

4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one (PubChem CID 118332555) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one
PubChem CID118332555
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(CCCCO)c(N)c(=O)n1-c1ccccc1
InChIInChI=1S/C14H19N3O2/c1-16-12(9-5-6-10-18)13(15)14(19)17(16)11-7-3-2-4-8-11/h2-4,7-8,18H,5-6,9-10,15H2,1H3
InChIKeyAALSUNUILXCMEU-UHFFFAOYSA-N
XLogP1.07
TPSA73.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 43163639
4-amino-5-(2-hydroxypropyl)-1-methyl-2-phenylpyrazol-3-one
CID 118337592
4-amino-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
CID 118332419
4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3847441
4-amino-1-(aminomethyl)-5-methyl-2-phenylpyrazol-3-one
CID 19908753
4-iodo-1-methyl-2-phenyl-5-propylpyrazol-3-one
CID 134105729
4-amino-5-ethyl-2-(4-fluorophenyl)-1-methylpyrazol-3-one
CID 43163655
4-amino-5-ethyl-1-methyl-2-(3-phenylpropyl)pyrazol-3-one
CID 63265883
4-amino-2-(4-bromophenyl)-5-(methoxymethyl)-1-methylpyrazol-3-one
CID 55063173
5-amino-4-benzyl-1-methyl-2-phenylpyrazol-3-one
CID 154085346
4-amino-2-(4-aminophenyl)-1-methyl-5-phenylpyrazol-3-one
CID 11747946
1-methyl-4-nitro-2-phenyl-5-(5,5,5-trifluoro-4-oxopentyl)pyrazol-3-one
CID 158271604

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one (CID 118332555) is 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one is Cn1c(CCCCO)c(N)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is AALSUNUILXCMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-16-12(9-5-6-10-18)13(15)14(19)17(16)11-7-3-2-4-8-11/h2-4,7-8,18H,5-6,9-10,15H2,1H3.
What are the key properties of 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one?
4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 261.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-hydroxybutyl)-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 118332555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).