3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole

C8H11BrF2N2 — CID 153449613

IUPAC3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(Br)cc1C(F)F
InChIInChI=1S/C8H11BrF2N2/c1-8(2,3)13-5(7(10)11)4-6(9)12-13/h4,7H,1-3H3
InChIKeyWQLBJYFBVDUBSQ-UHFFFAOYSA-N
MW253.09 g/mol
LogP3.34
Rot. Bonds1

About 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole

3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole (PubChem CID 153449613) has the molecular formula C8H11BrF2N2 and a molecular weight of 253.09 g/mol. Its IUPAC name is 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole.

Molecular Properties

Compound Name3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole
PubChem CID153449613
Molecular FormulaC8H11BrF2N2
Molecular Weight253.09 g/mol
Exact Mass252.01
IUPAC Name3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(Br)cc1C(F)F
InChIInChI=1S/C8H11BrF2N2/c1-8(2,3)13-5(7(10)11)4-6(9)12-13/h4,7H,1-3H3
InChIKeyWQLBJYFBVDUBSQ-UHFFFAOYSA-N
XLogP3.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 147011535
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-fluoropyrazole
CID 153449561
4-bromo-1-tert-butyl-3-(difluoromethyl)-5-iodopyrazole
CID 153449494
4-bromo-1-tert-butyl-5-(difluoromethyl)-3-methoxypyrazole
CID 153449588
2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62890520
3,5-dibromo-1-(2,2,2-trifluoroethyl)pyrazole
CID 114692404
3-bromo-5-chloro-1-tritylpyrazole
CID 135206927
1-tert-butyl-3-(difluoromethoxy)pyrazol-5-amine
CID 178178402
1-tert-butyl-4-(difluoromethyl)-3-fluoro-5-iodopyrazole
CID 153449724
3-bromo-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 66509429
1-tert-butyl-5-(difluoromethyl)-4-iodo-3-methylpyrazole
CID 153449572
1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole
CID 153449685

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole?
The IUPAC name of 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole (CID 153449613) is 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole.
What is the SMILES notation for 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole?
The canonical SMILES for 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole is CC(C)(C)n1nc(Br)cc1C(F)F.
What is the InChIKey of 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole?
The InChIKey is WQLBJYFBVDUBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF2N2/c1-8(2,3)13-5(7(10)11)4-6(9)12-13/h4,7H,1-3H3.
What are the key properties of 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole?
3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole has a molecular weight of 253.09 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-tert-butyl-5-(difluoromethyl)pyrazole is sourced from PubChem (CID 153449613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).