2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride

C10H12ClN3O — CID 3017166

IUPAC2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride
SMILESCC1=NN(c2ccc(N)cc2)C(=O)C1.Cl
InChIInChI=1S/C10H11N3O.ClH/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;/h2-5H,6,11H2,1H3;1H
InChIKeyHUVTUSZGKJGSDV-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.80
Rot. Bonds1

About 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride

2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride (PubChem CID 3017166) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride
PubChem CID3017166
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride
SMILESCC1=NN(c2ccc(N)cc2)C(=O)C1.Cl
InChIInChI=1S/C10H11N3O.ClH/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;/h2-5H,6,11H2,1H3;1H
InChIKeyHUVTUSZGKJGSDV-UHFFFAOYSA-N
XLogP1.80
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride (CID 3017166) is 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride is CC1=NN(c2ccc(N)cc2)C(=O)C1.Cl.
What is the InChIKey of 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride?
The InChIKey is HUVTUSZGKJGSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O.ClH/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9;/h2-5H,6,11H2,1H3;1H.
What are the key properties of 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride?
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride has a molecular weight of 225.68 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrochloride is sourced from PubChem (CID 3017166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).