1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole

C8H10F3IN2 — CID 153449724

IUPAC1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
SMILESCC(C)(C)n1nc(F)c(C(F)F)c1I
InChIInChI=1S/C8H10F3IN2/c1-8(2,3)14-7(12)4(5(9)10)6(11)13-14/h5H,1-3H3
InChIKeyRCGNXABVKXNCNY-UHFFFAOYSA-N
MW318.08 g/mol
LogP3.32
Rot. Bonds1

About 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole

1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole (PubChem CID 153449724) has the molecular formula C8H10F3IN2 and a molecular weight of 318.08 g/mol. Its IUPAC name is 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
PubChem CID153449724
Molecular FormulaC8H10F3IN2
Molecular Weight318.08 g/mol
Exact Mass317.98
IUPAC Name1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
SMILESCC(C)(C)n1nc(F)c(C(F)F)c1I
InChIInChI=1S/C8H10F3IN2/c1-8(2,3)14-7(12)4(5(9)10)6(11)13-14/h5H,1-3H3
InChIKeyRCGNXABVKXNCNY-UHFFFAOYSA-N
XLogP3.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.08
LogP ≤ 53.32
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

4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
CID 153449494
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole
CID 153449685
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
N-(1-tert-butyl-5-chloro-3-fluoropyrazol-4-yl)acetamide
CID 146377919
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
CID 153449625
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
3,4-dibromo-1-tert-butyl-5-iodopyrazole
CID 153165915
5-chloro-4-(difluoromethyl)-3-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378964
1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
CID 153449688
5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
CID 147365777
1-tert-butyl-3-fluoro-4,5-dimethoxypyrazole
CID 146377153

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole?
The IUPAC name of 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole (CID 153449724) is 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole.
What is the SMILES notation for 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole?
The canonical SMILES for 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole is CC(C)(C)n1nc(F)c(C(F)F)c1I.
What is the InChIKey of 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole?
The InChIKey is RCGNXABVKXNCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3IN2/c1-8(2,3)14-7(12)4(5(9)10)6(11)13-14/h5H,1-3H3.
What are the key properties of 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole?
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole has a molecular weight of 318.08 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole is sourced from PubChem (CID 153449724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).