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

C8H10BrF2IN2 — CID 153449494

IUPAC4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
SMILESCC(C)(C)n1nc(C(F)F)c(Br)c1I
InChIInChI=1S/C8H10BrF2IN2/c1-8(2,3)14-7(12)4(9)5(13-14)6(10)11/h6H,1-3H3
InChIKeySDTLYYSVHQKFRX-UHFFFAOYSA-N
MW378.99 g/mol
LogP3.94
Rot. Bonds1

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

4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole (PubChem CID 153449494) has the molecular formula C8H10BrF2IN2 and a molecular weight of 378.99 g/mol. Its IUPAC name is 4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole.

Molecular Properties

Compound Name4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
PubChem CID153449494
Molecular FormulaC8H10BrF2IN2
Molecular Weight378.99 g/mol
Exact Mass377.90
IUPAC Name4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
SMILESCC(C)(C)n1nc(C(F)F)c(Br)c1I
InChIInChI=1S/C8H10BrF2IN2/c1-8(2,3)14-7(12)4(9)5(13-14)6(10)11/h6H,1-3H3
InChIKeySDTLYYSVHQKFRX-UHFFFAOYSA-N
XLogP3.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.99
LogP ≤ 53.94
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

3,4-dibromo-1-tert-butyl-5-iodopyrazole
CID 153165915
5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
CID 153449588
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole
CID 153449613
1-tert-butyl-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 63790023
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-(trifluoromethyl)pyrazole
CID 153449625
4-bromo-3-(difluoromethyl)-5-methoxy-1-(5-methyldodecan-5-yl)pyrazole
CID 146378987
1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 148688487
5-bromo-3-(difluoromethyl)-4-fluoro-1-(5-methyldodecan-5-yl)pyrazole
CID 146378980

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole?
The IUPAC name of 4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole (CID 153449494) is 4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole.
What is the SMILES notation for 4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole?
The canonical SMILES for 4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole is CC(C)(C)n1nc(C(F)F)c(Br)c1I.
What is the InChIKey of 4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole?
The InChIKey is SDTLYYSVHQKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF2IN2/c1-8(2,3)14-7(12)4(9)5(13-14)6(10)11/h6H,1-3H3.
What are the key properties of 4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole?
4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole has a molecular weight of 378.99 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole is sourced from PubChem (CID 153449494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).