2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline

C12H14IN3 — CID 115976114

IUPAC2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline
SMILESCc1[nH]ncc1C(C)Nc1ccccc1I
InChIInChI=1S/C12H14IN3/c1-8(10-7-14-16-9(10)2)15-12-6-4-3-5-11(12)13/h3-8,15H,1-2H3,(H,14,16)
InChIKeyGDYLDDGVPOSRHB-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.50
Rot. Bonds3

About 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline

2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline (PubChem CID 115976114) has the molecular formula C12H14IN3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline
PubChem CID115976114
Molecular FormulaC12H14IN3
Molecular Weight327.17 g/mol
Exact Mass327.02
IUPAC Name2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline
SMILESCc1[nH]ncc1C(C)Nc1ccccc1I
InChIInChI=1S/C12H14IN3/c1-8(10-7-14-16-9(10)2)15-12-6-4-3-5-11(12)13/h3-8,15H,1-2H3,(H,14,16)
InChIKeyGDYLDDGVPOSRHB-UHFFFAOYSA-N
XLogP3.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline?
The IUPAC name of 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline (CID 115976114) is 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline is Cc1[nH]ncc1C(C)Nc1ccccc1I.
What is the InChIKey of 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline?
The InChIKey is GDYLDDGVPOSRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3/c1-8(10-7-14-16-9(10)2)15-12-6-4-3-5-11(12)13/h3-8,15H,1-2H3,(H,14,16).
What are the key properties of 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline?
2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline has a molecular weight of 327.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 115976114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).