2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one

C11H13N3O — CID 60996104

IUPAC2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(N)c2)C(=O)C1C
InChIInChI=1S/C11H13N3O/c1-7-8(2)13-14(11(7)15)10-5-3-4-9(12)6-10/h3-7H,12H2,1-2H3
InChIKeyJSNXPWGTYHBSNM-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.63
Rot. Bonds1

About 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one

2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one (PubChem CID 60996104) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one
PubChem CID60996104
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(N)c2)C(=O)C1C
InChIInChI=1S/C11H13N3O/c1-7-8(2)13-14(11(7)15)10-5-3-4-9(12)6-10/h3-7H,12H2,1-2H3
InChIKeyJSNXPWGTYHBSNM-UHFFFAOYSA-N
XLogP1.63
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one?
The IUPAC name of 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one (CID 60996104) is 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one is CC1=NN(c2cccc(N)c2)C(=O)C1C.
What is the InChIKey of 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one?
The InChIKey is JSNXPWGTYHBSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-7-8(2)13-14(11(7)15)10-5-3-4-9(12)6-10/h3-7H,12H2,1-2H3.
What are the key properties of 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one?
2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one has a molecular weight of 203.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-4,5-dimethyl-4H-pyrazol-3-one is sourced from PubChem (CID 60996104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).