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

C16H12BrF3N4O — CID 164718988

IUPAC2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1-c1nccn1Cc1cnn(CC(F)F)c1Br
InChIInChI=1S/C16H12BrF3N4O/c17-15-11(6-22-24(15)8-14(19)20)7-23-4-3-21-16(23)13-2-1-12(18)5-10(13)9-25/h1-6,9,14H,7-8H2
InChIKeyKVSZLHQZZDYKHG-UHFFFAOYSA-N
MW413.20 g/mol
LogP3.77
Rot. Bonds6

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

2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde (PubChem CID 164718988) has the molecular formula C16H12BrF3N4O and a molecular weight of 413.20 g/mol. Its IUPAC name is 2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde
PubChem CID164718988
Molecular FormulaC16H12BrF3N4O
Molecular Weight413.20 g/mol
Exact Mass412.01
IUPAC Name2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1-c1nccn1Cc1cnn(CC(F)F)c1Br
InChIInChI=1S/C16H12BrF3N4O/c17-15-11(6-22-24(15)8-14(19)20)7-23-4-3-21-16(23)13-2-1-12(18)5-10(13)9-25/h1-6,9,14H,7-8H2
InChIKeyKVSZLHQZZDYKHG-UHFFFAOYSA-N
XLogP3.77
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.20
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The IUPAC name of 2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde (CID 164718988) is 2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde is O=Cc1cc(F)ccc1-c1nccn1Cc1cnn(CC(F)F)c1Br.
What is the InChIKey of 2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The InChIKey is KVSZLHQZZDYKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4O/c17-15-11(6-22-24(15)8-14(19)20)7-23-4-3-21-16(23)13-2-1-12(18)5-10(13)9-25/h1-6,9,14H,7-8H2.
What are the key properties of 2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde has a molecular weight of 413.20 g/mol, XLogP of 3.77, 6 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-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde is sourced from PubChem (CID 164718988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).