2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one

C10H10BrN3O — CID 82379581

IUPAC2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(Br)c(N)c2)[nH]1
InChIInChI=1S/C10H10BrN3O/c1-6-4-10(15)14(13-6)7-2-3-8(11)9(12)5-7/h2-5,13H,12H2,1H3
InChIKeyASOXWOGUAIKYFU-UHFFFAOYSA-N
MW268.11 g/mol
LogP1.82
Rot. Bonds1

About 2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one

2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 82379581) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID82379581
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(Br)c(N)c2)[nH]1
InChIInChI=1S/C10H10BrN3O/c1-6-4-10(15)14(13-6)7-2-3-8(11)9(12)5-7/h2-5,13H,12H2,1H3
InChIKeyASOXWOGUAIKYFU-UHFFFAOYSA-N
XLogP1.82
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.82
H-Bond Donors ≤ 52
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-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one (CID 82379581) is 2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(-c2ccc(Br)c(N)c2)[nH]1.
What is the InChIKey of 2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is ASOXWOGUAIKYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-6-4-10(15)14(13-6)7-2-3-8(11)9(12)5-7/h2-5,13H,12H2,1H3.
What are the key properties of 2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one?
2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 268.11 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 82379581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).