2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline

C11H11BrIN3 — CID 66080354

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline
SMILESCc1nn(-c2ccc(I)cc2N)c(C)c1Br
InChIInChI=1S/C11H11BrIN3/c1-6-11(12)7(2)16(15-6)10-4-3-8(13)5-9(10)14/h3-5H,14H2,1-2H3
InChIKeyPRKKUAJOEXNEMZ-UHFFFAOYSA-N
MW392.04 g/mol
LogP3.44
Rot. Bonds1

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline (PubChem CID 66080354) has the molecular formula C11H11BrIN3 and a molecular weight of 392.04 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline
PubChem CID66080354
Molecular FormulaC11H11BrIN3
Molecular Weight392.04 g/mol
Exact Mass390.92
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline
SMILESCc1nn(-c2ccc(I)cc2N)c(C)c1Br
InChIInChI=1S/C11H11BrIN3/c1-6-11(12)7(2)16(15-6)10-4-3-8(13)5-9(10)14/h3-5H,14H2,1-2H3
InChIKeyPRKKUAJOEXNEMZ-UHFFFAOYSA-N
XLogP3.44
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.04
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline (CID 66080354) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline is Cc1nn(-c2ccc(I)cc2N)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline?
The InChIKey is PRKKUAJOEXNEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrIN3/c1-6-11(12)7(2)16(15-6)10-4-3-8(13)5-9(10)14/h3-5H,14H2,1-2H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline has a molecular weight of 392.04 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline is sourced from PubChem (CID 66080354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).