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

C16H13BrF2N4O — CID 164719491

IUPAC2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1-c1nccn1Cc1cnn(CCF)c1Br
InChIInChI=1S/C16H13BrF2N4O/c17-15-12(8-21-23(15)5-3-18)9-22-6-4-20-16(22)14-2-1-13(19)7-11(14)10-24/h1-2,4,6-8,10H,3,5,9H2
InChIKeyYQYWDILKFWWXNB-UHFFFAOYSA-N
MW395.21 g/mol
LogP3.48
Rot. Bonds6

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

2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde (PubChem CID 164719491) has the molecular formula C16H13BrF2N4O and a molecular weight of 395.21 g/mol. Its IUPAC name is 2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde
PubChem CID164719491
Molecular FormulaC16H13BrF2N4O
Molecular Weight395.21 g/mol
Exact Mass394.02
IUPAC Name2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1-c1nccn1Cc1cnn(CCF)c1Br
InChIInChI=1S/C16H13BrF2N4O/c17-15-12(8-21-23(15)5-3-18)9-22-6-4-20-16(22)14-2-1-13(19)7-11(14)10-24/h1-2,4,6-8,10H,3,5,9H2
InChIKeyYQYWDILKFWWXNB-UHFFFAOYSA-N
XLogP3.48
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 53.48
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-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The IUPAC name of 2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde (CID 164719491) is 2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde is O=Cc1cc(F)ccc1-c1nccn1Cc1cnn(CCF)c1Br.
What is the InChIKey of 2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
The InChIKey is YQYWDILKFWWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N4O/c17-15-12(8-21-23(15)5-3-18)9-22-6-4-20-16(22)14-2-1-13(19)7-11(14)10-24/h1-2,4,6-8,10H,3,5,9H2.
What are the key properties of 2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde?
2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde has a molecular weight of 395.21 g/mol, XLogP of 3.48, 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-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde is sourced from PubChem (CID 164719491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).