1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole

C6H7F2IN2O — CID 164885857

IUPAC1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole
SMILESCOc1nn(CC(F)F)cc1I
InChIInChI=1S/C6H7F2IN2O/c1-12-6-4(9)2-11(10-6)3-5(7)8/h2,5H,3H2,1H3
InChIKeyMZSNDRUXEGBMCC-UHFFFAOYSA-N
MW288.04 g/mol
LogP1.76
Rot. Bonds3

About 1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole

1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole (PubChem CID 164885857) has the molecular formula C6H7F2IN2O and a molecular weight of 288.04 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole
PubChem CID164885857
Molecular FormulaC6H7F2IN2O
Molecular Weight288.04 g/mol
Exact Mass287.96
IUPAC Name1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole
SMILESCOc1nn(CC(F)F)cc1I
InChIInChI=1S/C6H7F2IN2O/c1-12-6-4(9)2-11(10-6)3-5(7)8/h2,5H,3H2,1H3
InChIKeyMZSNDRUXEGBMCC-UHFFFAOYSA-N
XLogP1.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 51.76
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

4-tert-butyl-1-(2,2-difluoroethyl)-3-methoxypyrazole
CID 177263183
1-(2,2-difluoroethyl)-4-iodo-3-(propan-2-yloxymethyl)pyrazole
CID 122170749
3-(2,2-difluoroethoxymethyl)-1-(2,2-difluoroethyl)-4-iodopyrazole
CID 122171854
1-(2,2-difluoroethyl)-3-methoxypyrazole
CID 141431612
1-(2,2-difluoroethyl)-3-iodo-1,2,4-triazole
CID 79784438
1-(2,2-difluoroethyl)-3-ethoxypyrazole-4-sulfonyl chloride
CID 125482154
ethyl 3-amino-1-(2,2-difluoroethyl)pyrazole-4-carboxylate
CID 97298350
1-(2,2-difluoroethyl)-3-ethylpyrazol-4-amine;hydrochloride
CID 171156670
4-chloro-1-(2,2-difluoroethyl)pyrazol-3-amine
CID 19622832
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-4-carboxylate
CID 132586331
methyl 2-[[1-(2,2-difluoroethyl)-4-methylpyrazol-3-yl]amino]acetate
CID 154881969
ethyl 4-chloro-1-(2,2-difluoroethyl)pyrazole-3-carboxylate
CID 122170798

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole (CID 164885857) is 1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole is COc1nn(CC(F)F)cc1I.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole?
The InChIKey is MZSNDRUXEGBMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2IN2O/c1-12-6-4(9)2-11(10-6)3-5(7)8/h2,5H,3H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole?
1-(2,2-difluoroethyl)-4-iodo-3-methoxypyrazole has a molecular weight of 288.04 g/mol, XLogP of 1.76, 3 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-methoxypyrazole is sourced from PubChem (CID 164885857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).