3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde

C14H9BrN2OS — CID 12073551

IUPAC3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)s1
InChIInChI=1S/C14H9BrN2OS/c15-13-7-6-12(19-13)14-10(9-18)8-17(16-14)11-4-2-1-3-5-11/h1-9H
InChIKeyRUOQPCKORHBYOQ-UHFFFAOYSA-N
MW333.21 g/mol
LogP4.18
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde

3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 12073551) has the molecular formula C14H9BrN2OS and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID12073551
Molecular FormulaC14H9BrN2OS
Molecular Weight333.21 g/mol
Exact Mass331.96
IUPAC Name3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)s1
InChIInChI=1S/C14H9BrN2OS/c15-13-7-6-12(19-13)14-10(9-18)8-17(16-14)11-4-2-1-3-5-11/h1-9H
InChIKeyRUOQPCKORHBYOQ-UHFFFAOYSA-N
XLogP4.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.18
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-(5-bromothiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 63567158
1-(4-bromophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43439107
1-(5-bromo-2-pyridinyl)-3-(5-bromothiophen-2-yl)pyrazole-4-carbaldehyde
CID 65347640
1-(4-chlorophenyl)-3-(5-chlorothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43439093
1-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 43324186
1-phenyl-3-pyridin-2-ylpyrazole-4-carbaldehyde
CID 2316430
3-(2,6-difluorophenyl)-1-phenylpyrazole-4-carbaldehyde
CID 43324252
3-(5-bromo-3-fluoro-2-pyridinyl)-1-phenylpyrazole-4-carbaldehyde
CID 114798117
3-(4-bromothiophen-2-yl)-1-(3-chlorophenyl)pyrazole-4-carbaldehyde
CID 107354799
5-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-2H-tetrazole
CID 155806983
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
3-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 107354801

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde (CID 12073551) is 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is RUOQPCKORHBYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2OS/c15-13-7-6-12(19-13)14-10(9-18)8-17(16-14)11-4-2-1-3-5-11/h1-9H.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde?
3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 333.21 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 12073551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).