3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline

C11H11I2N3 — CID 53309906

IUPAC3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nccc2I)c(I)c1
InChIInChI=1S/C11H11I2N3/c1-15(2)8-3-4-10(9(12)7-8)16-11(13)5-6-14-16/h3-7H,1-2H3
InChIKeyHWJOQPNZZPGRBV-UHFFFAOYSA-N
MW439.04 g/mol
LogP3.15
Rot. Bonds2

About 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline

3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline (PubChem CID 53309906) has the molecular formula C11H11I2N3 and a molecular weight of 439.04 g/mol. Its IUPAC name is 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline
PubChem CID53309906
Molecular FormulaC11H11I2N3
Molecular Weight439.04 g/mol
Exact Mass438.90
IUPAC Name3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-n2nccc2I)c(I)c1
InChIInChI=1S/C11H11I2N3/c1-15(2)8-3-4-10(9(12)7-8)16-11(13)5-6-14-16/h3-7H,1-2H3
InChIKeyHWJOQPNZZPGRBV-UHFFFAOYSA-N
XLogP3.15
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.04
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline?
The IUPAC name of 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline (CID 53309906) is 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline.
What is the SMILES notation for 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline?
The canonical SMILES for 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline is CN(C)c1ccc(-n2nccc2I)c(I)c1.
What is the InChIKey of 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline?
The InChIKey is HWJOQPNZZPGRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I2N3/c1-15(2)8-3-4-10(9(12)7-8)16-11(13)5-6-14-16/h3-7H,1-2H3.
What are the key properties of 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline?
3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline has a molecular weight of 439.04 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-(5-iodopyrazol-1-yl)-N,N-dimethylaniline is sourced from PubChem (CID 53309906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).