3-iodo-2-phenyl-3,4-dihydropyrazole

C9H9IN2 — CID 175381429

IUPAC3-iodo-2-phenyl-3,4-dihydropyrazole
SMILESIC1CC=NN1c1ccccc1
InChIInChI=1S/C9H9IN2/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-5,7,9H,6H2
InChIKeyZZMAYDOHYSEMRV-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.64
Rot. Bonds1

About 3-iodo-2-phenyl-3,4-dihydropyrazole

3-iodo-2-phenyl-3,4-dihydropyrazole (PubChem CID 175381429) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 3-iodo-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-iodo-2-phenyl-3,4-dihydropyrazole
PubChem CID175381429
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name3-iodo-2-phenyl-3,4-dihydropyrazole
SMILESIC1CC=NN1c1ccccc1
InChIInChI=1S/C9H9IN2/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-5,7,9H,6H2
InChIKeyZZMAYDOHYSEMRV-UHFFFAOYSA-N
XLogP2.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-iodo-2-phenyl-3,4-dihydropyrazole (CID 175381429) is 3-iodo-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-iodo-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-iodo-2-phenyl-3,4-dihydropyrazole is IC1CC=NN1c1ccccc1.
What is the InChIKey of 3-iodo-2-phenyl-3,4-dihydropyrazole?
The InChIKey is ZZMAYDOHYSEMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-5,7,9H,6H2.
What are the key properties of 3-iodo-2-phenyl-3,4-dihydropyrazole?
3-iodo-2-phenyl-3,4-dihydropyrazole has a molecular weight of 272.09 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 175381429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).