5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C7H3F8IN2 — CID 125482077

IUPAC5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1I
InChIInChI=1S/C7H3F8IN2/c1-18-4(16)2(6(10,11)12)3(17-18)5(8,9)7(13,14)15/h1H3
InChIKeyJMLLWVLSXMOPBO-UHFFFAOYSA-N
MW394.00 g/mol
LogP3.70
Rot. Bonds1

About 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 125482077) has the molecular formula C7H3F8IN2 and a molecular weight of 394.00 g/mol. Its IUPAC name is 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID125482077
Molecular FormulaC7H3F8IN2
Molecular Weight394.00 g/mol
Exact Mass393.92
IUPAC Name5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1I
InChIInChI=1S/C7H3F8IN2/c1-18-4(16)2(6(10,11)12)3(17-18)5(8,9)7(13,14)15/h1H3
InChIKeyJMLLWVLSXMOPBO-UHFFFAOYSA-N
XLogP3.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-1-methyl-3-pentafluoroethyl-4-trifluoromethyl-1H-pyrazole
CID 13510273
4-Tert-butyl-5-fluoro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 57709391
3-Ethyl-5-fluoro-1,4-dimethylpyrazole
CID 59439433
4-Ethyl-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole
CID 68318190
5-Iodo-1,4-dimethyl-3-(trifluoromethyl)pyrazole
CID 68346499
3,4-Diethyl-5-fluoro-1-methylpyrazole
CID 68381423
3-Iodo-1,4-dimethyl-5-(trifluoromethyl)pyrazole
CID 70994754
1-Methyl-3-(perfluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carbonitrile
CID 86660091
5-Azido-1-methyl-3-pentafluoroethyl-4-trifluoromethyl-1H-pyrazole
CID 86697095
1,5-Dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
CID 88529376
1,4-Dimethyl-3,5-bis(trifluoromethyl)pyrazole
CID 88882448
4-Ethyl-5-fluoro-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 88960216

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 125482077) is 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1I.
What is the InChIKey of 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is JMLLWVLSXMOPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F8IN2/c1-18-4(16)2(6(10,11)12)3(17-18)5(8,9)7(13,14)15/h1H3.
What are the key properties of 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 394.00 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 125482077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).