2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol

C6H7BrF2N2O — CID 168806625

IUPAC2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol
SMILESCn1ncc(Br)c1C(F)(F)CO
InChIInChI=1S/C6H7BrF2N2O/c1-11-5(4(7)2-10-11)6(8,9)3-12/h2,12H,3H2,1H3
InChIKeyBWRUVRBDGXNQRC-UHFFFAOYSA-N
MW241.03 g/mol
LogP1.27
Rot. Bonds2

About 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol

2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol (PubChem CID 168806625) has the molecular formula C6H7BrF2N2O and a molecular weight of 241.03 g/mol. Its IUPAC name is 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol.

Molecular Properties

Compound Name2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol
PubChem CID168806625
Molecular FormulaC6H7BrF2N2O
Molecular Weight241.03 g/mol
Exact Mass239.97
IUPAC Name2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol
SMILESCn1ncc(Br)c1C(F)(F)CO
InChIInChI=1S/C6H7BrF2N2O/c1-11-5(4(7)2-10-11)6(8,9)3-12/h2,12H,3H2,1H3
InChIKeyBWRUVRBDGXNQRC-UHFFFAOYSA-N
XLogP1.27
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.03
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol?
The IUPAC name of 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol (CID 168806625) is 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol.
What is the SMILES notation for 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol?
The canonical SMILES for 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol is Cn1ncc(Br)c1C(F)(F)CO.
What is the InChIKey of 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol?
The InChIKey is BWRUVRBDGXNQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrF2N2O/c1-11-5(4(7)2-10-11)6(8,9)3-12/h2,12H,3H2,1H3.
What are the key properties of 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol?
2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol has a molecular weight of 241.03 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoroethanol is sourced from PubChem (CID 168806625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).