4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole

C12H12ClIN2 — CID 79785537

IUPAC4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole
SMILESCCc1ccc(Cn2cc(Cl)c(I)n2)cc1
InChIInChI=1S/C12H12ClIN2/c1-2-9-3-5-10(6-4-9)7-16-8-11(13)12(14)15-16/h3-6,8H,2,7H2,1H3
InChIKeyXWYZSBRTTBJAIU-UHFFFAOYSA-N
MW346.60 g/mol
LogP3.75
Rot. Bonds3

About 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole

4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole (PubChem CID 79785537) has the molecular formula C12H12ClIN2 and a molecular weight of 346.60 g/mol. Its IUPAC name is 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole.

Molecular Properties

Compound Name4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole
PubChem CID79785537
Molecular FormulaC12H12ClIN2
Molecular Weight346.60 g/mol
Exact Mass345.97
IUPAC Name4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole
SMILESCCc1ccc(Cn2cc(Cl)c(I)n2)cc1
InChIInChI=1S/C12H12ClIN2/c1-2-9-3-5-10(6-4-9)7-16-8-11(13)12(14)15-16/h3-6,8H,2,7H2,1H3
InChIKeyXWYZSBRTTBJAIU-UHFFFAOYSA-N
XLogP3.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole 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 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole?
The IUPAC name of 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole (CID 79785537) is 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole.
What is the SMILES notation for 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole?
The canonical SMILES for 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole is CCc1ccc(Cn2cc(Cl)c(I)n2)cc1.
What is the InChIKey of 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole?
The InChIKey is XWYZSBRTTBJAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN2/c1-2-9-3-5-10(6-4-9)7-16-8-11(13)12(14)15-16/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole?
4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole has a molecular weight of 346.60 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-ethylphenyl)methyl]-3-iodopyrazole is sourced from PubChem (CID 79785537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).