1-tert-butyl-5-iodopyrazole-4-carbaldehyde

C8H11IN2O — CID 146379454

IUPAC1-tert-butyl-5-iodopyrazole-4-carbaldehyde
SMILESCC(C)(C)n1ncc(C=O)c1I
InChIInChI=1S/C8H11IN2O/c1-8(2,3)11-7(9)6(5-12)4-10-11/h4-5H,1-3H3
InChIKeyVFDJSMDAUVAXMG-UHFFFAOYSA-N
MW278.09 g/mol
LogP2.06
Rot. Bonds1

About 1-tert-butyl-5-iodopyrazole-4-carbaldehyde

1-tert-butyl-5-iodopyrazole-4-carbaldehyde (PubChem CID 146379454) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 1-tert-butyl-5-iodopyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-5-iodopyrazole-4-carbaldehyde
PubChem CID146379454
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name1-tert-butyl-5-iodopyrazole-4-carbaldehyde
SMILESCC(C)(C)n1ncc(C=O)c1I
InChIInChI=1S/C8H11IN2O/c1-8(2,3)11-7(9)6(5-12)4-10-11/h4-5H,1-3H3
InChIKeyVFDJSMDAUVAXMG-UHFFFAOYSA-N
XLogP2.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-5-iodopyrazole-4-carbaldehyde 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

1-tert-butyl-5-propan-2-ylpyrazole-4-carbaldehyde
CID 105448388
1-tert-butyl-6-oxopyridazine-4-carbaldehyde
CID 84657350
5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 112713379
4-bromo-1-tert-butyl-5-chloropyrazole
CID 115042322
7-iodopyrazolo[1,5-a]pyridine-3-carbaldehyde
CID 167725185
2-tert-butyl-4,5-dimethylpyridazin-3-one
CID 58336945
1-tert-butyl-5-iodopyrazole
CID 83382816
2-(4-aminoindazol-1-yl)propan-2-yl formate
CID 174504219
5-ethenyl-1-methylpyrazole-4-carbaldehyde
CID 121457966
5-chloro-1-propan-2-ylpyrazole-4-carbaldehyde
CID 84717472
5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
CID 56800506
1-tert-butyl-5-chloropyrazol-4-amine
CID 115014238

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-iodopyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-5-iodopyrazole-4-carbaldehyde (CID 146379454) is 1-tert-butyl-5-iodopyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-5-iodopyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-5-iodopyrazole-4-carbaldehyde is CC(C)(C)n1ncc(C=O)c1I.
What is the InChIKey of 1-tert-butyl-5-iodopyrazole-4-carbaldehyde?
The InChIKey is VFDJSMDAUVAXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c1-8(2,3)11-7(9)6(5-12)4-10-11/h4-5H,1-3H3.
What are the key properties of 1-tert-butyl-5-iodopyrazole-4-carbaldehyde?
1-tert-butyl-5-iodopyrazole-4-carbaldehyde has a molecular weight of 278.09 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-iodopyrazole-4-carbaldehyde is sourced from PubChem (CID 146379454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).