1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol

C16H14BrF3N4O — CID 164718731

IUPAC1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol
SMILESCC(O)c1cc(F)ccc1-c1nccn1Cc1cnn(C(F)F)c1Br
InChIInChI=1S/C16H14BrF3N4O/c1-9(25)13-6-11(18)2-3-12(13)15-21-4-5-23(15)8-10-7-22-24(14(10)17)16(19)20/h2-7,9,16,25H,8H2,1H3
InChIKeyBMOMBIUKARTZTD-UHFFFAOYSA-N
MW415.21 g/mol
LogP4.14
Rot. Bonds5

About 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol

1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol (PubChem CID 164718731) has the molecular formula C16H14BrF3N4O and a molecular weight of 415.21 g/mol. Its IUPAC name is 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol
PubChem CID164718731
Molecular FormulaC16H14BrF3N4O
Molecular Weight415.21 g/mol
Exact Mass414.03
IUPAC Name1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol
SMILESCC(O)c1cc(F)ccc1-c1nccn1Cc1cnn(C(F)F)c1Br
InChIInChI=1S/C16H14BrF3N4O/c1-9(25)13-6-11(18)2-3-12(13)15-21-4-5-23(15)8-10-7-22-24(14(10)17)16(19)20/h2-7,9,16,25H,8H2,1H3
InChIKeyBMOMBIUKARTZTD-UHFFFAOYSA-N
XLogP4.14
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol?
The IUPAC name of 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol (CID 164718731) is 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol.
What is the SMILES notation for 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol?
The canonical SMILES for 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol is CC(O)c1cc(F)ccc1-c1nccn1Cc1cnn(C(F)F)c1Br.
What is the InChIKey of 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol?
The InChIKey is BMOMBIUKARTZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N4O/c1-9(25)13-6-11(18)2-3-12(13)15-21-4-5-23(15)8-10-7-22-24(14(10)17)16(19)20/h2-7,9,16,25H,8H2,1H3.
What are the key properties of 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol?
1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol has a molecular weight of 415.21 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 164718731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).