1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde

C16H13BrN2O2 — CID 43542683

IUPAC1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
SMILESCc1cc(-c2nn(-c3cccc(Br)c3)cc2C=O)c(C)o1
InChIInChI=1S/C16H13BrN2O2/c1-10-6-15(11(2)21-10)16-12(9-20)8-19(18-16)14-5-3-4-13(17)7-14/h3-9H,1-2H3
InChIKeyKZLXNTZTQQAKAN-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.32
Rot. Bonds3

About 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde

1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde (PubChem CID 43542683) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
PubChem CID43542683
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
SMILESCc1cc(-c2nn(-c3cccc(Br)c3)cc2C=O)c(C)o1
InChIInChI=1S/C16H13BrN2O2/c1-10-6-15(11(2)21-10)16-12(9-20)8-19(18-16)14-5-3-4-13(17)7-14/h3-9H,1-2H3
InChIKeyKZLXNTZTQQAKAN-UHFFFAOYSA-N
XLogP4.32
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylfuran-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 43141199
1-(4-chlorophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 43324048
1,3-bis(3-bromophenyl)pyrazole-4-carbaldehyde
CID 43542676
1-(3-bromophenyl)-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 43542689
3-(2,5-dimethylfuran-3-yl)-1-ethylpyrazole-4-carbaldehyde
CID 61264346
3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbaldehyde
CID 818637
1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
CID 61270908
1-(3-bromophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-amine
CID 83223292
3-bromo-1-(3-methoxyphenyl)pyrazole-4-carbaldehyde
CID 165473214
3-(4-bromothiophen-2-yl)-1-(3-chlorophenyl)pyrazole-4-carbaldehyde
CID 107354799
1-[(3-bromophenyl)methyl]-3-(2,5-dimethylfuran-3-yl)pyrazol-4-amine
CID 83203193
1-(4-bromophenyl)-3-(2-chlorophenyl)pyrazole-4-carbaldehyde
CID 43324169

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde (CID 43542683) is 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde is Cc1cc(-c2nn(-c3cccc(Br)c3)cc2C=O)c(C)o1.
What is the InChIKey of 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is KZLXNTZTQQAKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-10-6-15(11(2)21-10)16-12(9-20)8-19(18-16)14-5-3-4-13(17)7-14/h3-9H,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 345.20 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43542683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).