3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde

C12H10BrFN2O — CID 106529450

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde
SMILESCc1nn(-c2cc(F)cc(C=O)c2)c(C)c1Br
InChIInChI=1S/C12H10BrFN2O/c1-7-12(13)8(2)16(15-7)11-4-9(6-17)3-10(14)5-11/h3-6H,1-2H3
InChIKeyIZXCRQWFVOPEQC-UHFFFAOYSA-N
MW297.13 g/mol
LogP3.20
Rot. Bonds2

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde (PubChem CID 106529450) has the molecular formula C12H10BrFN2O and a molecular weight of 297.13 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde
PubChem CID106529450
Molecular FormulaC12H10BrFN2O
Molecular Weight297.13 g/mol
Exact Mass296.00
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde
SMILESCc1nn(-c2cc(F)cc(C=O)c2)c(C)c1Br
InChIInChI=1S/C12H10BrFN2O/c1-7-12(13)8(2)16(15-7)11-4-9(6-17)3-10(14)5-11/h3-6H,1-2H3
InChIKeyIZXCRQWFVOPEQC-UHFFFAOYSA-N
XLogP3.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-(3,4,5-trimethylpyrazol-1-yl)benzaldehyde
CID 106529444
3-(4-bromopyrazol-1-yl)-5-fluorobenzaldehyde
CID 106529443
3-fluoro-5-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)benzaldehyde
CID 106315144
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857201
3-(2,6-dimethylthiomorpholin-4-yl)-5-fluorobenzaldehyde
CID 106529288
(1S)-1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol
CID 78941337
4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole
CID 65485777
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
CID 62128723
(1R)-1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
CID 63369059
3-fluoro-5-(4-phenylpiperazin-1-yl)benzaldehyde
CID 106529031
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 61238841
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylphenyl]propan-2-amine
CID 63814999

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde (CID 106529450) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde is Cc1nn(-c2cc(F)cc(C=O)c2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde?
The InChIKey is IZXCRQWFVOPEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O/c1-7-12(13)8(2)16(15-7)11-4-9(6-17)3-10(14)5-11/h3-6H,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde has a molecular weight of 297.13 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-fluorobenzaldehyde is sourced from PubChem (CID 106529450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).