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

C15H10BrF3N4O — CID 164719099

IUPAC2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1-c1nccn1Cc1cnn(C(F)F)c1Br
InChIInChI=1S/C15H10BrF3N4O/c16-13-10(6-21-23(13)15(18)19)7-22-4-3-20-14(22)12-2-1-11(17)5-9(12)8-24/h1-6,8,15H,7H2
InChIKeyIQBXPLWYSFGRAI-UHFFFAOYSA-N
MW399.17 g/mol
LogP3.90
Rot. Bonds5

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

2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde (PubChem CID 164719099) has the molecular formula C15H10BrF3N4O and a molecular weight of 399.17 g/mol. Its IUPAC name is 2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde
PubChem CID164719099
Molecular FormulaC15H10BrF3N4O
Molecular Weight399.17 g/mol
Exact Mass398.00
IUPAC Name2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1-c1nccn1Cc1cnn(C(F)F)c1Br
InChIInChI=1S/C15H10BrF3N4O/c16-13-10(6-21-23(13)15(18)19)7-22-4-3-20-14(22)12-2-1-11(17)5-9(12)8-24/h1-6,8,15H,7H2
InChIKeyIQBXPLWYSFGRAI-UHFFFAOYSA-N
XLogP3.90
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The IUPAC name of 2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde (CID 164719099) is 2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde is O=Cc1cc(F)ccc1-c1nccn1Cc1cnn(C(F)F)c1Br.
What is the InChIKey of 2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The InChIKey is IQBXPLWYSFGRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N4O/c16-13-10(6-21-23(13)15(18)19)7-22-4-3-20-14(22)12-2-1-11(17)5-9(12)8-24/h1-6,8,15H,7H2.
What are the key properties of 2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde has a molecular weight of 399.17 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde is sourced from PubChem (CID 164719099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).