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

C6H6BrClF2N2O — CID 114645379

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol
SMILESCn1ncc(Br)c1C(O)C(F)(F)Cl
InChIInChI=1S/C6H6BrClF2N2O/c1-12-4(3(7)2-11-12)5(13)6(8,9)10/h2,5,13H,1H3
InChIKeyUJPNDALWPRRKKX-UHFFFAOYSA-N
MW275.48 g/mol
LogP2.05
Rot. Bonds2

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

1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol (PubChem CID 114645379) has the molecular formula C6H6BrClF2N2O and a molecular weight of 275.48 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol
PubChem CID114645379
Molecular FormulaC6H6BrClF2N2O
Molecular Weight275.48 g/mol
Exact Mass273.93
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol
SMILESCn1ncc(Br)c1C(O)C(F)(F)Cl
InChIInChI=1S/C6H6BrClF2N2O/c1-12-4(3(7)2-11-12)5(13)6(8,9)10/h2,5,13H,1H3
InChIKeyUJPNDALWPRRKKX-UHFFFAOYSA-N
XLogP2.05
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-1-ol
CID 130586355
1-(4-bromo-1-methylpyrazol-5-yl)-2-methylbutane-1,2-diol
CID 103448738
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoropropan-1-amine
CID 130605081
2-(1-adamantyl)-1-(4-bromo-1-methylpyrazol-5-yl)ethanol
CID 115839202
1-(4-chloro-1-methylpyrazol-5-yl)-2,2,2-trifluoroethanol
CID 114643514
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-difluoro-N-methylpropan-1-amine
CID 130899126
1-(4-bromo-1-methylpyrazol-5-yl)-2-methoxyethanol
CID 114643180
4-(4-bromo-1-methylpyrazol-5-yl)pentan-2-ol
CID 114665060
1-(4-bromo-1-methylpyrazol-5-yl)but-2-yn-1-ol
CID 130586642
2-[(4-bromo-1-methylpyrazol-5-yl)-fluoromethyl]-3-methylbutan-1-amine
CID 107443558
(4-bromo-1-methylpyrazol-5-yl)-(3,5-difluorophenyl)methanol
CID 114643211
(4-bromo-1-methylpyrazol-5-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanol
CID 114637474

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol (CID 114645379) is 1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol is Cn1ncc(Br)c1C(O)C(F)(F)Cl.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol?
The InChIKey is UJPNDALWPRRKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClF2N2O/c1-12-4(3(7)2-11-12)5(13)6(8,9)10/h2,5,13H,1H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol?
1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol has a molecular weight of 275.48 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-2-chloro-2,2-difluoroethanol is sourced from PubChem (CID 114645379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).