5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine

C13H15BrIN3O2 — CID 3764216

IUPAC5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESCCOc1cc(-c2[nH]nc(N)c2I)c(OCC)cc1Br
InChIInChI=1S/C13H15BrIN3O2/c1-3-19-9-6-8(14)10(20-4-2)5-7(9)12-11(15)13(16)18-17-12/h5-6H,3-4H2,1-2H3,(H3,16,17,18)
InChIKeyYRRMVXGJPVAUJQ-UHFFFAOYSA-N
MW452.09 g/mol
LogP3.82
Rot. Bonds5

About 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine

5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine (PubChem CID 3764216) has the molecular formula C13H15BrIN3O2 and a molecular weight of 452.09 g/mol. Its IUPAC name is 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
PubChem CID3764216
Molecular FormulaC13H15BrIN3O2
Molecular Weight452.09 g/mol
Exact Mass450.94
IUPAC Name5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESCCOc1cc(-c2[nH]nc(N)c2I)c(OCC)cc1Br
InChIInChI=1S/C13H15BrIN3O2/c1-3-19-9-6-8(14)10(20-4-2)5-7(9)12-11(15)13(16)18-17-12/h5-6H,3-4H2,1-2H3,(H3,16,17,18)
InChIKeyYRRMVXGJPVAUJQ-UHFFFAOYSA-N
XLogP3.82
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.09
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The IUPAC name of 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine (CID 3764216) is 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The canonical SMILES for 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine is CCOc1cc(-c2[nH]nc(N)c2I)c(OCC)cc1Br.
What is the InChIKey of 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The InChIKey is YRRMVXGJPVAUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrIN3O2/c1-3-19-9-6-8(14)10(20-4-2)5-7(9)12-11(15)13(16)18-17-12/h5-6H,3-4H2,1-2H3,(H3,16,17,18).
What are the key properties of 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine has a molecular weight of 452.09 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine is sourced from PubChem (CID 3764216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).