1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde

C16H13BrN2OS — CID 104508755

IUPAC1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
SMILESCc1cc(Br)ccc1-n1cc(C=O)c(-c2sccc2C)n1
InChIInChI=1S/C16H13BrN2OS/c1-10-5-6-21-16(10)15-12(9-20)8-19(18-15)14-4-3-13(17)7-11(14)2/h3-9H,1-2H3
InChIKeyWJNBOTVUELFXIS-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.79
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde

1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde (PubChem CID 104508755) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
PubChem CID104508755
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
SMILESCc1cc(Br)ccc1-n1cc(C=O)c(-c2sccc2C)n1
InChIInChI=1S/C16H13BrN2OS/c1-10-5-6-21-16(10)15-12(9-20)8-19(18-15)14-4-3-13(17)7-11(14)2/h3-9H,1-2H3
InChIKeyWJNBOTVUELFXIS-UHFFFAOYSA-N
XLogP4.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.79
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-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
CID 43381606
3-(3-methylthiophen-2-yl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
CID 63991039
1-[(3-bromophenyl)methyl]-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 63992446
1-(2,4-dimethylphenyl)-3-(3-methylthiophen-2-yl)pyrazol-4-amine
CID 83216126
1-(4-bromo-2-methylphenyl)-3-cyclohexylpyrazole-4-carbaldehyde
CID 104508751
5-bromo-2-(4-methylpyrazol-1-yl)benzaldehyde
CID 84711366
1-(4-bromo-2-methylphenyl)-3-thiophen-3-ylpyrazole-4-carboxylic acid
CID 104508757
3-(5-chlorothiophen-3-yl)-1-(2,4-dimethylphenyl)pyrazole-4-carbaldehyde
CID 106758411
3-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylphenyl)pyrazole-4-carbaldehyde
CID 107354808
3-(3-methoxythiophen-2-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 114798080
2-(3-methylthiophen-2-yl)thiophene-3-carbaldehyde
CID 139035215
3-(4-bromothiophen-2-yl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
CID 107354801

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde (CID 104508755) is 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde is Cc1cc(Br)ccc1-n1cc(C=O)c(-c2sccc2C)n1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is WJNBOTVUELFXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-10-5-6-21-16(10)15-12(9-20)8-19(18-15)14-4-3-13(17)7-11(14)2/h3-9H,1-2H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde?
1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 361.26 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-(3-methylthiophen-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 104508755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).