5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile

C12H10BrIN4 — CID 114260200

IUPAC5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Nc2cc(Br)ccc2I)c1C#N
InChIInChI=1S/C12H10BrIN4/c1-7-9(6-15)12(18(2)17-7)16-11-5-8(13)3-4-10(11)14/h3-5,16H,1-2H3
InChIKeyZGWZUWKYAGIDLF-UHFFFAOYSA-N
MW417.05 g/mol
LogP3.71
Rot. Bonds2

About 5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile

5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 114260200) has the molecular formula C12H10BrIN4 and a molecular weight of 417.05 g/mol. Its IUPAC name is 5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID114260200
Molecular FormulaC12H10BrIN4
Molecular Weight417.05 g/mol
Exact Mass415.91
IUPAC Name5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Nc2cc(Br)ccc2I)c1C#N
InChIInChI=1S/C12H10BrIN4/c1-7-9(6-15)12(18(2)17-7)16-11-5-8(13)3-4-10(11)14/h3-5,16H,1-2H3
InChIKeyZGWZUWKYAGIDLF-UHFFFAOYSA-N
XLogP3.71
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 53.71
H-Bond Donors ≤ 51
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-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile (CID 114260200) is 5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Nc2cc(Br)ccc2I)c1C#N.
What is the InChIKey of 5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is ZGWZUWKYAGIDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrIN4/c1-7-9(6-15)12(18(2)17-7)16-11-5-8(13)3-4-10(11)14/h3-5,16H,1-2H3.
What are the key properties of 5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 417.05 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-iodoanilino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 114260200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).