5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde

C36H33Br3F2N8O2 — CID 165103256

IUPAC5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde
SMILESBrCc1cnn(C2CCC2)c1Br.O=Cc1cc(F)ccc1-c1ncc[nH]1.O=Cc1cc(F)ccc1-c1nccn1Cc1cnn(C2CCC2)c1Br
InChIInChI=1S/C18H16BrFN4O.C10H7FN2O.C8H10Br2N2/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;11-8-1-2-9(7(5-8)6-14)10-12-3-4-13-10;9-4-6-5-11-12(8(6)10)7-2-1-3-7/h4-9,11,15H,1-3,10H2;1-6H,(H,12,13);5,7H,1-4H2
InChIKeyYRUJUONWUSAMER-UHFFFAOYSA-N
MW887.42 g/mol
LogP9.53
Rot. Bonds9

About 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde

5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde (PubChem CID 165103256) has the molecular formula C36H33Br3F2N8O2 and a molecular weight of 887.42 g/mol. Its IUPAC name is 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde
PubChem CID165103256
Molecular FormulaC36H33Br3F2N8O2
Molecular Weight887.42 g/mol
Exact Mass884.02
IUPAC Name5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde
SMILESBrCc1cnn(C2CCC2)c1Br.O=Cc1cc(F)ccc1-c1ncc[nH]1.O=Cc1cc(F)ccc1-c1nccn1Cc1cnn(C2CCC2)c1Br
InChIInChI=1S/C18H16BrFN4O.C10H7FN2O.C8H10Br2N2/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;11-8-1-2-9(7(5-8)6-14)10-12-3-4-13-10;9-4-6-5-11-12(8(6)10)7-2-1-3-7/h4-9,11,15H,1-3,10H2;1-6H,(H,12,13);5,7H,1-4H2
InChIKeyYRUJUONWUSAMER-UHFFFAOYSA-N
XLogP9.53
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.42
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(5-Bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde
CID 164719125
1-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-2-(4-fluoro-2-iodophenyl)-4-methylimidazole;1-[2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-4-methylimidazol-2-yl]-5-fluorophenyl]ethanone;tributyl(1-ethoxyethenyl)stannane
CID 164947019
5-bromo-4-(bromomethyl)-1-(2-fluoroethyl)pyrazole;2-[1-[[5-bromo-1-(2-fluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde
CID 164974568
5-bromo-4-(chloromethyl)-1-(difluoromethyl)pyrazole;2-[1-[[5-bromo-1-(difluoromethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde
CID 164978452
5-bromo-4-(bromomethyl)-1-ethylpyrazole;2-[1-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde
CID 165019861
5-bromo-4-(bromomethyl)-1-(2,2-difluoroethyl)pyrazole;2-[1-[[5-bromo-1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde
CID 165051350
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-fluorophenyl]methanol
CID 165052263
Magnesium;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;1-[2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorophenyl]ethanol;carbanide;bromide
CID 165109033

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde?
The IUPAC name of 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde (CID 165103256) is 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde.
What is the SMILES notation for 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde?
The canonical SMILES for 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde is BrCc1cnn(C2CCC2)c1Br.O=Cc1cc(F)ccc1-c1ncc[nH]1.O=Cc1cc(F)ccc1-c1nccn1Cc1cnn(C2CCC2)c1Br.
What is the InChIKey of 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde?
The InChIKey is YRUJUONWUSAMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O.C10H7FN2O.C8H10Br2N2/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;11-8-1-2-9(7(5-8)6-14)10-12-3-4-13-10;9-4-6-5-11-12(8(6)10)7-2-1-3-7/h4-9,11,15H,1-3,10H2;1-6H,(H,12,13);5,7H,1-4H2.
What are the key properties of 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde?
5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde has a molecular weight of 887.42 g/mol, XLogP of 9.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(bromomethyl)-1-cyclobutylpyrazole;2-[1-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-2-yl]-5-fluorobenzaldehyde;5-fluoro-2-(1H-imidazol-2-yl)benzaldehyde is sourced from PubChem (CID 165103256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).