4-iodo-1-methylpyrazole-3-carbaldehyde

C5H5IN2O — CID 53302348

IUPAC4-iodo-1-methylpyrazole-3-carbaldehyde
SMILESCn1cc(I)c(C=O)n1
InChIInChI=1S/C5H5IN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
InChIKeySDWBNGXXAAJVJM-UHFFFAOYSA-N
MW236.01 g/mol
LogP0.84
Rot. Bonds1

About 4-iodo-1-methylpyrazole-3-carbaldehyde

4-iodo-1-methylpyrazole-3-carbaldehyde (PubChem CID 53302348) has the molecular formula C5H5IN2O and a molecular weight of 236.01 g/mol. Its IUPAC name is 4-iodo-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-iodo-1-methylpyrazole-3-carbaldehyde
PubChem CID53302348
Molecular FormulaC5H5IN2O
Molecular Weight236.01 g/mol
Exact Mass235.94
IUPAC Name4-iodo-1-methylpyrazole-3-carbaldehyde
SMILESCn1cc(I)c(C=O)n1
InChIInChI=1S/C5H5IN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
InChIKeySDWBNGXXAAJVJM-UHFFFAOYSA-N
XLogP0.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.01
LogP ≤ 50.84
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 4-iodo-1-methylpyrazole-3-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-Methyl-1H-pyrazole-3-carboxaldehyde
CID 7026090
4-chloro-1-methyl-1H-pyrazole-3-carbaldehyde
CID 2782153
1-methyl-1H-pyrazole-5-carbaldehyde
CID 7019414
4-bromo-1-methyl-1H-pyrazole-3-carbaldehyde
CID 2735595
4-bromo-1-methyl-1H-pyrazole-5-carbaldehyde
CID 2794634
1-ethyl-1H-pyrazole-5-carbaldehyde
CID 7009534
1-ethyl-1H-pyrazole-3-carbaldehyde
CID 7019415
4-bromo-1-ethyl-1H-pyrazole-3-carbaldehyde
CID 7019416
4-chloro-1-methyl-1H-pyrazole-5-carbaldehyde
CID 7020586
4-chloro-1-ethyl-1H-pyrazole-5-carbaldehyde
CID 17024573
4-iodo-1-Methyl-1H-pyrazole-5-carbaldehyde
CID 17853460
1-propyl-1H-pyrazole-3-carbaldehyde
CID 19576905

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methylpyrazole-3-carbaldehyde?
The IUPAC name of 4-iodo-1-methylpyrazole-3-carbaldehyde (CID 53302348) is 4-iodo-1-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 4-iodo-1-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 4-iodo-1-methylpyrazole-3-carbaldehyde is Cn1cc(I)c(C=O)n1.
What is the InChIKey of 4-iodo-1-methylpyrazole-3-carbaldehyde?
The InChIKey is SDWBNGXXAAJVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3.
What are the key properties of 4-iodo-1-methylpyrazole-3-carbaldehyde?
4-iodo-1-methylpyrazole-3-carbaldehyde has a molecular weight of 236.01 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 53302348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).