1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole

C11H9F2IN2 — CID 79787921

IUPAC1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole
SMILESFC(F)Cn1cc(-c2cccc(I)c2)cn1
InChIInChI=1S/C11H9F2IN2/c12-11(13)7-16-6-9(5-15-16)8-2-1-3-10(14)4-8/h1-6,11H,7H2
InChIKeyIVNASCTYEJEMAH-UHFFFAOYSA-N
MW334.11 g/mol
LogP3.42
Rot. Bonds3

About 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole

1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole (PubChem CID 79787921) has the molecular formula C11H9F2IN2 and a molecular weight of 334.11 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole
PubChem CID79787921
Molecular FormulaC11H9F2IN2
Molecular Weight334.11 g/mol
Exact Mass333.98
IUPAC Name1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole
SMILESFC(F)Cn1cc(-c2cccc(I)c2)cn1
InChIInChI=1S/C11H9F2IN2/c12-11(13)7-16-6-9(5-15-16)8-2-1-3-10(14)4-8/h1-6,11H,7H2
InChIKeyIVNASCTYEJEMAH-UHFFFAOYSA-N
XLogP3.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole (CID 79787921) is 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole is FC(F)Cn1cc(-c2cccc(I)c2)cn1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole?
The InChIKey is IVNASCTYEJEMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2IN2/c12-11(13)7-16-6-9(5-15-16)8-2-1-3-10(14)4-8/h1-6,11H,7H2.
What are the key properties of 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole?
1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole has a molecular weight of 334.11 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-(3-iodophenyl)pyrazole is sourced from PubChem (CID 79787921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).