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

C11H11BrIN3O2 — CID 3589215

IUPAC5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESCOc1cc(-c2[nH]nc(N)c2I)c(OC)cc1Br
InChIInChI=1S/C11H11BrIN3O2/c1-17-7-4-6(12)8(18-2)3-5(7)10-9(13)11(14)16-15-10/h3-4H,1-2H3,(H3,14,15,16)
InChIKeyWRNNJYFCGUQSCF-UHFFFAOYSA-N
MW424.04 g/mol
LogP3.04
Rot. Bonds3

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

5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine (PubChem CID 3589215) has the molecular formula C11H11BrIN3O2 and a molecular weight of 424.04 g/mol. Its IUPAC name is 5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
PubChem CID3589215
Molecular FormulaC11H11BrIN3O2
Molecular Weight424.04 g/mol
Exact Mass422.91
IUPAC Name5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
SMILESCOc1cc(-c2[nH]nc(N)c2I)c(OC)cc1Br
InChIInChI=1S/C11H11BrIN3O2/c1-17-7-4-6(12)8(18-2)3-5(7)10-9(13)11(14)16-15-10/h3-4H,1-2H3,(H3,14,15,16)
InChIKeyWRNNJYFCGUQSCF-UHFFFAOYSA-N
XLogP3.04
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.04
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-2,5-diethoxyphenyl)-4-iodo-1H-pyrazol-3-amine
CID 3764216
5-(2,5-dimethoxy-4-phenylphenyl)-4-iodo-1H-pyrazol-3-amine
CID 3600901
5-bromo-6-methoxy-1H-indazol-3-amine
CID 155294306
3-(4-bromo-2,5-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 3407261
4-(2-bromo-4,5-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-amine
CID 42639134
5-(5-chloro-2-methoxy-3-methylphenyl)-4-iodo-1H-pyrazol-3-amine
CID 3570755
4-iodo-5-(4-methoxyphenyl)-1H-pyrazol-3-amine
CID 3705848
5-(4-ethoxy-3-methoxyphenyl)-4-iodo-1H-pyrazol-3-amine
CID 4203083
4-iodo-5-(2-methylphenyl)-1H-pyrazol-3-amine
CID 3812694
5-(4-ethoxynaphthalen-1-yl)-4-iodo-1H-pyrazol-3-amine
CID 3294340
4-iodo-5-(4-methylphenyl)-1H-pyrazol-3-amine
CID 3755108
5-(2-ethylsulfanyl-5-methylphenyl)-4-iodo-1H-pyrazol-3-amine
CID 3420577

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The IUPAC name of 5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine (CID 3589215) is 5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The canonical SMILES for 5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine is COc1cc(-c2[nH]nc(N)c2I)c(OC)cc1Br.
What is the InChIKey of 5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
The InChIKey is WRNNJYFCGUQSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrIN3O2/c1-17-7-4-6(12)8(18-2)3-5(7)10-9(13)11(14)16-15-10/h3-4H,1-2H3,(H3,14,15,16).
What are the key properties of 5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine?
5-(4-bromo-2,5-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine has a molecular weight of 424.04 g/mol, XLogP of 3.04, 3 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-dimethoxyphenyl)-4-iodo-1H-pyrazol-3-amine is sourced from PubChem (CID 3589215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).