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

C16H14BrFN4O — CID 164718533

IUPAC2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESCCn1ncc(Cn2ccnc2-c2ccc(F)cc2C=O)c1Br
InChIInChI=1S/C16H14BrFN4O/c1-2-22-15(17)12(8-20-22)9-21-6-5-19-16(21)14-4-3-13(18)7-11(14)10-23/h3-8,10H,2,9H2,1H3
InChIKeyZAQVJCFHVWMSHO-UHFFFAOYSA-N
MW377.22 g/mol
LogP3.53
Rot. Bonds5

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

2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde (PubChem CID 164718533) has the molecular formula C16H14BrFN4O and a molecular weight of 377.22 g/mol. Its IUPAC name is 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde
PubChem CID164718533
Molecular FormulaC16H14BrFN4O
Molecular Weight377.22 g/mol
Exact Mass376.03
IUPAC Name2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESCCn1ncc(Cn2ccnc2-c2ccc(F)cc2C=O)c1Br
InChIInChI=1S/C16H14BrFN4O/c1-2-22-15(17)12(8-20-22)9-21-6-5-19-16(21)14-4-3-13(18)7-11(14)10-23/h3-8,10H,2,9H2,1H3
InChIKeyZAQVJCFHVWMSHO-UHFFFAOYSA-N
XLogP3.53
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 53.53
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-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The IUPAC name of 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde (CID 164718533) is 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde is CCn1ncc(Cn2ccnc2-c2ccc(F)cc2C=O)c1Br.
What is the InChIKey of 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The InChIKey is ZAQVJCFHVWMSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O/c1-2-22-15(17)12(8-20-22)9-21-6-5-19-16(21)14-4-3-13(18)7-11(14)10-23/h3-8,10H,2,9H2,1H3.
What are the key properties of 2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde has a molecular weight of 377.22 g/mol, XLogP of 3.53, 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-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde is sourced from PubChem (CID 164718533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).