4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole

C11H11IN2O — CID 57421936

IUPAC4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Cn2cc(I)cn2)cc1
InChIInChI=1S/C11H11IN2O/c1-15-11-4-2-9(3-5-11)7-14-8-10(12)6-13-14/h2-6,8H,7H2,1H3
InChIKeyZXNZREKRXQRZNP-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.54
Rot. Bonds3

About 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole

4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole (PubChem CID 57421936) has the molecular formula C11H11IN2O and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
PubChem CID57421936
Molecular FormulaC11H11IN2O
Molecular Weight314.13 g/mol
Exact Mass313.99
IUPAC Name4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
SMILESCOc1ccc(Cn2cc(I)cn2)cc1
InChIInChI=1S/C11H11IN2O/c1-15-11-4-2-9(3-5-11)7-14-8-10(12)6-13-14/h2-6,8H,7H2,1H3
InChIKeyZXNZREKRXQRZNP-UHFFFAOYSA-N
XLogP2.54
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole 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-iodo-1-[(4-methoxyphenyl)methyl]pyrazole?
The IUPAC name of 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole (CID 57421936) is 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole.
What is the SMILES notation for 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole?
The canonical SMILES for 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole is COc1ccc(Cn2cc(I)cn2)cc1.
What is the InChIKey of 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole?
The InChIKey is ZXNZREKRXQRZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O/c1-15-11-4-2-9(3-5-11)7-14-8-10(12)6-13-14/h2-6,8H,7H2,1H3.
What are the key properties of 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole?
4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole has a molecular weight of 314.13 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-[(4-methoxyphenyl)methyl]pyrazole is sourced from PubChem (CID 57421936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).