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

C9H12F3IN2 — CID 121211555

IUPAC4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(I)c(C(F)(F)F)nn1CC(C)C
InChIInChI=1S/C9H12F3IN2/c1-5(2)4-15-6(3)7(13)8(14-15)9(10,11)12/h5H,4H2,1-3H3
InChIKeyIUOUZZBQIHEZNM-UHFFFAOYSA-N
MW332.11 g/mol
LogP3.47
Rot. Bonds2

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

4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole (PubChem CID 121211555) has the molecular formula C9H12F3IN2 and a molecular weight of 332.11 g/mol. Its IUPAC name is 4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole
PubChem CID121211555
Molecular FormulaC9H12F3IN2
Molecular Weight332.11 g/mol
Exact Mass332.00
IUPAC Name4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole
SMILESCc1c(I)c(C(F)(F)F)nn1CC(C)C
InChIInChI=1S/C9H12F3IN2/c1-5(2)4-15-6(3)7(13)8(14-15)9(10,11)12/h5H,4H2,1-3H3
InChIKeyIUOUZZBQIHEZNM-UHFFFAOYSA-N
XLogP3.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole (CID 121211555) is 4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole is Cc1c(I)c(C(F)(F)F)nn1CC(C)C.
What is the InChIKey of 4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is IUOUZZBQIHEZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3IN2/c1-5(2)4-15-6(3)7(13)8(14-15)9(10,11)12/h5H,4H2,1-3H3.
What are the key properties of 4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole?
4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 332.11 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-5-methyl-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 121211555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).