2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one

C10H12N3O+ — CID 135525970

IUPAC2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one
SMILESCC1=[NH+]N(c2cccc(N)c2)C(=O)C1
InChIInChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3/p+1
InChIKeyLCYJOUXSUHOSCW-UHFFFAOYSA-O
MW190.23 g/mol
LogP-0.54
Rot. Bonds1

About 2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one

2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one (PubChem CID 135525970) has the molecular formula C10H12N3O+ and a molecular weight of 190.23 g/mol. Its IUPAC name is 2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one
PubChem CID135525970
Molecular FormulaC10H12N3O+
Molecular Weight190.23 g/mol
Exact Mass190.10
IUPAC Name2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one
SMILESCC1=[NH+]N(c2cccc(N)c2)C(=O)C1
InChIInChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3/p+1
InChIKeyLCYJOUXSUHOSCW-UHFFFAOYSA-O
XLogP-0.54
TPSA60.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-5-methyl-4H-pyrazol-1-ium-3-one?
The IUPAC name of 2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one (CID 135525970) is 2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one.
What is the SMILES notation for 2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one?
The canonical SMILES for 2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one is CC1=[NH+]N(c2cccc(N)c2)C(=O)C1.
What is the InChIKey of 2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one?
The InChIKey is LCYJOUXSUHOSCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3/p+1.
What are the key properties of 2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one?
2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one has a molecular weight of 190.23 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-5-methyl-4H-pyrazol-1-ium-3-one is sourced from PubChem (CID 135525970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).