5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole

C6H7F2IN2 — CID 155978167

IUPAC5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole
SMILESCn1ncc(I)c1C(C)(F)F
InChIInChI=1S/C6H7F2IN2/c1-6(7,8)5-4(9)3-10-11(5)2/h3H,1-2H3
InChIKeySYJAGSQXBWRDML-UHFFFAOYSA-N
MW272.04 g/mol
LogP2.14
Rot. Bonds1

About 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole

5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole (PubChem CID 155978167) has the molecular formula C6H7F2IN2 and a molecular weight of 272.04 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole
PubChem CID155978167
Molecular FormulaC6H7F2IN2
Molecular Weight272.04 g/mol
Exact Mass271.96
IUPAC Name5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole
SMILESCn1ncc(I)c1C(C)(F)F
InChIInChI=1S/C6H7F2IN2/c1-6(7,8)5-4(9)3-10-11(5)2/h3H,1-2H3
InChIKeySYJAGSQXBWRDML-UHFFFAOYSA-N
XLogP2.14
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 52.14
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 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole?
The IUPAC name of 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole (CID 155978167) is 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole.
What is the SMILES notation for 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole?
The canonical SMILES for 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole is Cn1ncc(I)c1C(C)(F)F.
What is the InChIKey of 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole?
The InChIKey is SYJAGSQXBWRDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2IN2/c1-6(7,8)5-4(9)3-10-11(5)2/h3H,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole?
5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole has a molecular weight of 272.04 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-4-iodo-1-methylpyrazole is sourced from PubChem (CID 155978167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).