3-iodo-4-(4-iodopyrazol-1-yl)aniline

C9H7I2N3 — CID 66092961

IUPAC3-iodo-4-(4-iodopyrazol-1-yl)aniline
SMILESNc1ccc(-n2cc(I)cn2)c(I)c1
InChIInChI=1S/C9H7I2N3/c10-6-4-13-14(5-6)9-2-1-7(12)3-8(9)11/h1-5H,12H2
InChIKeyPRAGRRUTJYOUDF-UHFFFAOYSA-N
MW410.98 g/mol
LogP2.66
Rot. Bonds1

About 3-iodo-4-(4-iodopyrazol-1-yl)aniline

3-iodo-4-(4-iodopyrazol-1-yl)aniline (PubChem CID 66092961) has the molecular formula C9H7I2N3 and a molecular weight of 410.98 g/mol. Its IUPAC name is 3-iodo-4-(4-iodopyrazol-1-yl)aniline.

Molecular Properties

Compound Name3-iodo-4-(4-iodopyrazol-1-yl)aniline
PubChem CID66092961
Molecular FormulaC9H7I2N3
Molecular Weight410.98 g/mol
Exact Mass410.87
IUPAC Name3-iodo-4-(4-iodopyrazol-1-yl)aniline
SMILESNc1ccc(-n2cc(I)cn2)c(I)c1
InChIInChI=1S/C9H7I2N3/c10-6-4-13-14(5-6)9-2-1-7(12)3-8(9)11/h1-5H,12H2
InChIKeyPRAGRRUTJYOUDF-UHFFFAOYSA-N
XLogP2.66
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.98
LogP ≤ 52.66
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 3-iodo-4-(4-iodopyrazol-1-yl)aniline?
The IUPAC name of 3-iodo-4-(4-iodopyrazol-1-yl)aniline (CID 66092961) is 3-iodo-4-(4-iodopyrazol-1-yl)aniline.
What is the SMILES notation for 3-iodo-4-(4-iodopyrazol-1-yl)aniline?
The canonical SMILES for 3-iodo-4-(4-iodopyrazol-1-yl)aniline is Nc1ccc(-n2cc(I)cn2)c(I)c1.
What is the InChIKey of 3-iodo-4-(4-iodopyrazol-1-yl)aniline?
The InChIKey is PRAGRRUTJYOUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I2N3/c10-6-4-13-14(5-6)9-2-1-7(12)3-8(9)11/h1-5H,12H2.
What are the key properties of 3-iodo-4-(4-iodopyrazol-1-yl)aniline?
3-iodo-4-(4-iodopyrazol-1-yl)aniline has a molecular weight of 410.98 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(4-iodopyrazol-1-yl)aniline is sourced from PubChem (CID 66092961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).