4-bromo-5-(difluoromethoxy)-1-methylpyrazole

C5H5BrF2N2O — CID 91806612

IUPAC4-bromo-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1ncc(Br)c1OC(F)F
InChIInChI=1S/C5H5BrF2N2O/c1-10-4(11-5(7)8)3(6)2-9-10/h2,5H,1H3
InChIKeyBBRGNZQZRWYEBH-UHFFFAOYSA-N
MW227.01 g/mol
LogP1.78
Rot. Bonds2

About 4-bromo-5-(difluoromethoxy)-1-methylpyrazole

4-bromo-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 91806612) has the molecular formula C5H5BrF2N2O and a molecular weight of 227.01 g/mol. Its IUPAC name is 4-bromo-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID91806612
Molecular FormulaC5H5BrF2N2O
Molecular Weight227.01 g/mol
Exact Mass225.96
IUPAC Name4-bromo-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1ncc(Br)c1OC(F)F
InChIInChI=1S/C5H5BrF2N2O/c1-10-4(11-5(7)8)3(6)2-9-10/h2,5H,1H3
InChIKeyBBRGNZQZRWYEBH-UHFFFAOYSA-N
XLogP1.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.01
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-bromo-5-(difluoromethoxy)-1-methylpyrazole (CID 91806612) is 4-bromo-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-bromo-5-(difluoromethoxy)-1-methylpyrazole is Cn1ncc(Br)c1OC(F)F.
What is the InChIKey of 4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is BBRGNZQZRWYEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrF2N2O/c1-10-4(11-5(7)8)3(6)2-9-10/h2,5H,1H3.
What are the key properties of 4-bromo-5-(difluoromethoxy)-1-methylpyrazole?
4-bromo-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 227.01 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 91806612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).