N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline

C17H16IN3 — CID 43788690

IUPACN-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline
SMILESCC(Nc1ccc(-c2ccn[nH]2)cc1)c1ccc(I)cc1
InChIInChI=1S/C17H16IN3/c1-12(13-2-6-15(18)7-3-13)20-16-8-4-14(5-9-16)17-10-11-19-21-17/h2-12,20H,1H3,(H,19,21)
InChIKeyXURTVLAQQMXBHK-UHFFFAOYSA-N
MW389.24 g/mol
LogP4.85
Rot. Bonds4

About N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline

N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline (PubChem CID 43788690) has the molecular formula C17H16IN3 and a molecular weight of 389.24 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline
PubChem CID43788690
Molecular FormulaC17H16IN3
Molecular Weight389.24 g/mol
Exact Mass389.04
IUPAC NameN-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline
SMILESCC(Nc1ccc(-c2ccn[nH]2)cc1)c1ccc(I)cc1
InChIInChI=1S/C17H16IN3/c1-12(13-2-6-15(18)7-3-13)20-16-8-4-14(5-9-16)17-10-11-19-21-17/h2-12,20H,1H3,(H,19,21)
InChIKeyXURTVLAQQMXBHK-UHFFFAOYSA-N
XLogP4.85
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)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 N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline (CID 43788690) is N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline is CC(Nc1ccc(-c2ccn[nH]2)cc1)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline?
The InChIKey is XURTVLAQQMXBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3/c1-12(13-2-6-15(18)7-3-13)20-16-8-4-14(5-9-16)17-10-11-19-21-17/h2-12,20H,1H3,(H,19,21).
What are the key properties of N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline?
N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline has a molecular weight of 389.24 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)ethyl]-4-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 43788690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).