3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole

C7H9F2IN2 — CID 20706403

IUPAC3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole
SMILESCc1cn(C)nc1CC(F)(F)I
InChIInChI=1S/C7H9F2IN2/c1-5-4-12(2)11-6(5)3-7(8,9)10/h4H,3H2,1-2H3
InChIKeyVYGOLBPKYCJLGK-UHFFFAOYSA-N
MW286.06 g/mol
LogP2.30
Rot. Bonds2

About 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole

3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole (PubChem CID 20706403) has the molecular formula C7H9F2IN2 and a molecular weight of 286.06 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole.

Molecular Properties

Compound Name3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole
PubChem CID20706403
Molecular FormulaC7H9F2IN2
Molecular Weight286.06 g/mol
Exact Mass285.98
IUPAC Name3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole
SMILESCc1cn(C)nc1CC(F)(F)I
InChIInChI=1S/C7H9F2IN2/c1-5-4-12(2)11-6(5)3-7(8,9)10/h4H,3H2,1-2H3
InChIKeyVYGOLBPKYCJLGK-UHFFFAOYSA-N
XLogP2.30
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.06
LogP ≤ 52.30
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'}

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Related Compounds

1-methyl-3-(propan-2-yl)-1H-pyrazole
CID 12251378
1-(1,3-dimethyl-1H-pyrazol-4-yl)propan-2-amine
CID 19585896
5-cyclopropyl-4-iodo-1-methyl-1H-pyrazole
CID 60136640
4-iodo-1-methyl-3-(propan-2-yl)-1H-pyrazole
CID 75355957
3-ethyl-1-methyl-1H-pyrazole-4-carbonitrile
CID 82651107
5-(1,1-difluoroethyl)-1-methyl-1H-pyrazole
CID 89891309
[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
CID 39869194
2-(1,4-dimethyl-1H-pyrazol-3-yl)ethan-1-amine
CID 82594064
3-ethyl-4-ethynyl-1-methyl-1H-pyrazole
CID 104276778
1-tert-butyl-3-cyclopropyl-4-iodo-1H-pyrazole
CID 155970590
5-(1,1-difluoroethyl)-4-iodo-1-methyl-1H-pyrazole
CID 155978167
2-[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]ethan-1-amine hydrochloride
CID 165984007

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole?
The IUPAC name of 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole (CID 20706403) is 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole.
What is the SMILES notation for 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole?
The canonical SMILES for 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole is Cc1cn(C)nc1CC(F)(F)I.
What is the InChIKey of 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole?
The InChIKey is VYGOLBPKYCJLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2IN2/c1-5-4-12(2)11-6(5)3-7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole?
3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole has a molecular weight of 286.06 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-iodoethyl)-1,4-dimethylpyrazole is sourced from PubChem (CID 20706403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).