1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole

C9H10F5IN2 — CID 153449625

IUPAC1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)c(I)c1C(F)F
InChIInChI=1S/C9H10F5IN2/c1-8(2,3)17-5(7(10)11)4(15)6(16-17)9(12,13)14/h7H,1-3H3
InChIKeyFYEDIRFSMUUBMA-UHFFFAOYSA-N
MW368.09 g/mol
LogP4.20
Rot. Bonds1

About 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole

1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole (PubChem CID 153449625) has the molecular formula C9H10F5IN2 and a molecular weight of 368.09 g/mol. Its IUPAC name is 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
PubChem CID153449625
Molecular FormulaC9H10F5IN2
Molecular Weight368.09 g/mol
Exact Mass367.98
IUPAC Name1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)c(I)c1C(F)F
InChIInChI=1S/C9H10F5IN2/c1-8(2,3)17-5(7(10)11)4(15)6(16-17)9(12,13)14/h7H,1-3H3
InChIKeyFYEDIRFSMUUBMA-UHFFFAOYSA-N
XLogP4.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.09
LogP ≤ 54.20
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

1-tert-butyl-5-(difluoromethyl)-4-fluoro-3-(trifluoromethyl)pyrazole
CID 153449688
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
1-tert-butyl-4-methyl-3,5-bis(trifluoromethyl)pyrazole
CID 146379193
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
CID 153449588
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
1-tert-butyl-5-fluoro-4-methoxy-3-(trifluoromethyl)pyrazole
CID 146379021
4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
CID 153449494
1-tert-butyl-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 141285084
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole
CID 146379047
1-tert-butyl-5-chloro-3,4-diiodopyrazole
CID 146377289

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole (CID 153449625) is 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole is CC(C)(C)n1nc(C(F)(F)F)c(I)c1C(F)F.
What is the InChIKey of 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole?
The InChIKey is FYEDIRFSMUUBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5IN2/c1-8(2,3)17-5(7(10)11)4(15)6(16-17)9(12,13)14/h7H,1-3H3.
What are the key properties of 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole?
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole has a molecular weight of 368.09 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 153449625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).