1-(4-tert-butylphenyl)-5-iodopyrazole

C13H15IN2 — CID 53309902

IUPAC1-(4-tert-butylphenyl)-5-iodopyrazole
SMILESCC(C)(C)c1ccc(-n2nccc2I)cc1
InChIInChI=1S/C13H15IN2/c1-13(2,3)10-4-6-11(7-5-10)16-12(14)8-9-15-16/h4-9H,1-3H3
InChIKeyAULKCRCMAGSOFQ-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.77
Rot. Bonds1

About 1-(4-tert-butylphenyl)-5-iodopyrazole

1-(4-tert-butylphenyl)-5-iodopyrazole (PubChem CID 53309902) has the molecular formula C13H15IN2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5-iodopyrazole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5-iodopyrazole
PubChem CID53309902
Molecular FormulaC13H15IN2
Molecular Weight326.18 g/mol
Exact Mass326.03
IUPAC Name1-(4-tert-butylphenyl)-5-iodopyrazole
SMILESCC(C)(C)c1ccc(-n2nccc2I)cc1
InChIInChI=1S/C13H15IN2/c1-13(2,3)10-4-6-11(7-5-10)16-12(14)8-9-15-16/h4-9H,1-3H3
InChIKeyAULKCRCMAGSOFQ-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-5-iodopyrazole with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-tert-butylphenyl)pyridazin-3-one
CID 132581865
1-tert-butyl-5-iodopyrazole
CID 83382816
2-[4-(5-bromopyrazol-1-yl)phenyl]-2-methylpropan-1-ol
CID 117475728
1-(4-chlorophenyl)-5-(1,1-dimethoxyethyl)pyrazole
CID 91348114
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
5-methyl-1-(4-methylphenyl)pyrazole
CID 53302146
5-amino-1-(4-tert-butylphenyl)pyrazole-4-carboxylic acid
CID 82089868
2-(4-tert-butylphenyl)triazol-4-amine
CID 116799226
2-(4-tert-butylphenyl)-5H-oxadiazole
CID 57012220
1-(4-methylphenyl)-1-(2-phenylpyrazol-3-yl)ethanol
CID 107329790
(4-tert-butylphenyl)-trimethylsilane
CID 605751
5-(2,2-dimethylpropyl)-1-phenylpyrazole
CID 58161963

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5-iodopyrazole?
The IUPAC name of 1-(4-tert-butylphenyl)-5-iodopyrazole (CID 53309902) is 1-(4-tert-butylphenyl)-5-iodopyrazole.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5-iodopyrazole?
The canonical SMILES for 1-(4-tert-butylphenyl)-5-iodopyrazole is CC(C)(C)c1ccc(-n2nccc2I)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5-iodopyrazole?
The InChIKey is AULKCRCMAGSOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2/c1-13(2,3)10-4-6-11(7-5-10)16-12(14)8-9-15-16/h4-9H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-5-iodopyrazole?
1-(4-tert-butylphenyl)-5-iodopyrazole has a molecular weight of 326.18 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5-iodopyrazole is sourced from PubChem (CID 53309902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).