1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole

C9H13F2IN2O — CID 122170749

IUPAC1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole
SMILESCC(C)OCc1nn(CC(F)F)cc1I
InChIInChI=1S/C9H13F2IN2O/c1-6(2)15-5-8-7(12)3-14(13-8)4-9(10)11/h3,6,9H,4-5H2,1-2H3
InChIKeyOLIQZNOZIGJBOJ-UHFFFAOYSA-N
MW330.12 g/mol
LogP2.68
Rot. Bonds5

About 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole

1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole (PubChem CID 122170749) has the molecular formula C9H13F2IN2O and a molecular weight of 330.12 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole
PubChem CID122170749
Molecular FormulaC9H13F2IN2O
Molecular Weight330.12 g/mol
Exact Mass330.00
IUPAC Name1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole
SMILESCC(C)OCc1nn(CC(F)F)cc1I
InChIInChI=1S/C9H13F2IN2O/c1-6(2)15-5-8-7(12)3-14(13-8)4-9(10)11/h3,6,9H,4-5H2,1-2H3
InChIKeyOLIQZNOZIGJBOJ-UHFFFAOYSA-N
XLogP2.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole
CID 122171854
1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole
CID 164885857
3-(butan-2-yloxymethyl)-1-ethyl-4-iodopyrazole
CID 122170779
3-(2,2-difluoroethoxymethyl)-4-iodo-1-propan-2-ylpyrazole
CID 122171847
4-chloro-1-ethyl-3-(propan-2-yloxymethyl)pyrazole
CID 122170565
4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
CID 122170777
1-butyl-4-iodo-3-(2-methylpropoxymethyl)pyrazole
CID 122170771
1-(2,2-difluoroethyl)-3-ethylpyrazol-4-amine;hydrochloride
CID 171156670
1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole
CID 122171906
4-tert-butyl-1-(2,2-difluoroethyl)-3-methoxypyrazole
CID 177263183
1-butan-2-yl-3-(ethoxymethyl)-4-iodopyrazole
CID 122170723
4-iodo-1-propan-2-yl-5-(propan-2-yloxymethyl)pyrazole
CID 122170988

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole (CID 122170749) is 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole is CC(C)OCc1nn(CC(F)F)cc1I.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole?
The InChIKey is OLIQZNOZIGJBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2IN2O/c1-6(2)15-5-8-7(12)3-14(13-8)4-9(10)11/h3,6,9H,4-5H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole?
1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole has a molecular weight of 330.12 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole is sourced from PubChem (CID 122170749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).