N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine

C11H13BrN4 — CID 103568674

IUPACN-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cc(N)ccc2Br)n1
InChIInChI=1S/C11H13BrN4/c1-16-5-4-11(15-16)14-7-8-6-9(13)2-3-10(8)12/h2-6H,7,13H2,1H3,(H,14,15)
InChIKeyCESHYUXYVNBQMU-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.38
Rot. Bonds3

About N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine

N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine (PubChem CID 103568674) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine
PubChem CID103568674
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC NameN-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cc(N)ccc2Br)n1
InChIInChI=1S/C11H13BrN4/c1-16-5-4-11(15-16)14-7-8-6-9(13)2-3-10(8)12/h2-6H,7,13H2,1H3,(H,14,15)
InChIKeyCESHYUXYVNBQMU-UHFFFAOYSA-N
XLogP2.38
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine (CID 103568674) is N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine is Cn1ccc(NCc2cc(N)ccc2Br)n1.
What is the InChIKey of N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine?
The InChIKey is CESHYUXYVNBQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-16-5-4-11(15-16)14-7-8-6-9(13)2-3-10(8)12/h2-6H,7,13H2,1H3,(H,14,15).
What are the key properties of N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine?
N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine has a molecular weight of 281.16 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 103568674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).