3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole

C5H3F3I2N2 — CID 162609702

IUPAC3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole
SMILESCn1nc(I)c(C(F)(F)F)c1I
InChIInChI=1S/C5H3F3I2N2/c1-12-4(10)2(3(9)11-12)5(6,7)8/h1H3
InChIKeyJBRPWJKSXGJLNE-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.65
Rot. Bonds

About 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole

3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole (PubChem CID 162609702) has the molecular formula C5H3F3I2N2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole
PubChem CID162609702
Molecular FormulaC5H3F3I2N2
Molecular Weight401.90 g/mol
Exact Mass401.83
IUPAC Name3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole
SMILESCn1nc(I)c(C(F)(F)F)c1I
InChIInChI=1S/C5H3F3I2N2/c1-12-4(10)2(3(9)11-12)5(6,7)8/h1H3
InChIKeyJBRPWJKSXGJLNE-UHFFFAOYSA-N
XLogP2.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-tert-butyl-5-iodo-1-methylpyrazole
CID 147875987
1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole
CID 146379047
3-tert-butyl-5-iodo-1,4-dimethylpyrazole
CID 146379445
4,5,6,7-tetrafluoro-3-iodo-2-methylindazole
CID 146365047
1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 28875390
5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
CID 90391544
1-iodo-2,3,4,5,6-pentakis(trifluoromethyl)benzene
CID 146814181
5-iodo-1,4-dimethylpyrazol-3-amine
CID 135342785
5-amino-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 105462570
3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 82372831
6-iodo-1-methyl-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 170115409
3-fluoro-1-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59173009

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole (CID 162609702) is 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole is Cn1nc(I)c(C(F)(F)F)c1I.
What is the InChIKey of 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole?
The InChIKey is JBRPWJKSXGJLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3I2N2/c1-12-4(10)2(3(9)11-12)5(6,7)8/h1H3.
What are the key properties of 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole?
3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole has a molecular weight of 401.90 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-1-methyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 162609702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).