4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole

C5H3BrF4N2 — CID 7172340

IUPAC4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole
SMILESFC(F)c1n[nH]c(C(F)F)c1Br
InChIInChI=1S/C5H3BrF4N2/c6-1-2(4(7)8)11-12-3(1)5(9)10/h4-5H,(H,11,12)
InChIKeySIBLQIWIVQWXRB-UHFFFAOYSA-N
MW246.99 g/mol
LogP3.05
Rot. Bonds2

About 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole

4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole (PubChem CID 7172340) has the molecular formula C5H3BrF4N2 and a molecular weight of 246.99 g/mol. Its IUPAC name is 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole
PubChem CID7172340
Molecular FormulaC5H3BrF4N2
Molecular Weight246.99 g/mol
Exact Mass245.94
IUPAC Name4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole
SMILESFC(F)c1n[nH]c(C(F)F)c1Br
InChIInChI=1S/C5H3BrF4N2/c6-1-2(4(7)8)11-12-3(1)5(9)10/h4-5H,(H,11,12)
InChIKeySIBLQIWIVQWXRB-UHFFFAOYSA-N
XLogP3.05
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.99
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole?
The IUPAC name of 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole (CID 7172340) is 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole is FC(F)c1n[nH]c(C(F)F)c1Br.
What is the InChIKey of 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole?
The InChIKey is SIBLQIWIVQWXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrF4N2/c6-1-2(4(7)8)11-12-3(1)5(9)10/h4-5H,(H,11,12).
What are the key properties of 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole?
4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole has a molecular weight of 246.99 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-bis(difluoromethyl)-1H-pyrazole is sourced from PubChem (CID 7172340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).