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

C18H16BrFN4O — CID 164719125

IUPAC2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1-c1nccn1Cc1cnn(C2CCC2)c1Br
InChIInChI=1S/C18H16BrFN4O/c19-17-13(9-22-24(17)15-2-1-3-15)10-23-7-6-21-18(23)16-5-4-14(20)8-12(16)11-25/h4-9,11,15H,1-3,10H2
InChIKeyGEMAGRRYSDTZIE-UHFFFAOYSA-N
MW403.26 g/mol
LogP4.23
Rot. Bonds5

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

2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde (PubChem CID 164719125) has the molecular formula C18H16BrFN4O and a molecular weight of 403.26 g/mol. Its IUPAC name is 2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde
PubChem CID164719125
Molecular FormulaC18H16BrFN4O
Molecular Weight403.26 g/mol
Exact Mass402.05
IUPAC Name2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1-c1nccn1Cc1cnn(C2CCC2)c1Br
InChIInChI=1S/C18H16BrFN4O/c19-17-13(9-22-24(17)15-2-1-3-15)10-23-7-6-21-18(23)16-5-4-14(20)8-12(16)11-25/h4-9,11,15H,1-3,10H2
InChIKeyGEMAGRRYSDTZIE-UHFFFAOYSA-N
XLogP4.23
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.23
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-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The IUPAC name of 2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde (CID 164719125) is 2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde is O=Cc1cc(F)ccc1-c1nccn1Cc1cnn(C2CCC2)c1Br.
What is the InChIKey of 2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The InChIKey is GEMAGRRYSDTZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O/c19-17-13(9-22-24(17)15-2-1-3-15)10-23-7-6-21-18(23)16-5-4-14(20)8-12(16)11-25/h4-9,11,15H,1-3,10H2.
What are the key properties of 2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde has a molecular weight of 403.26 g/mol, XLogP of 4.23, 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-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde is sourced from PubChem (CID 164719125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).