3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

C16H13BrN2OS — CID 66231602

IUPAC3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3cc(Br)sc3C)n2)cc1
InChIInChI=1S/C16H13BrN2OS/c1-10-3-5-13(6-4-10)19-8-12(9-20)16(18-19)14-7-15(17)21-11(14)2/h3-9H,1-2H3
InChIKeyOIFJZAQCBRAGQB-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.79
Rot. Bonds3

About 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde

3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (PubChem CID 66231602) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
PubChem CID66231602
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
SMILESCc1ccc(-n2cc(C=O)c(-c3cc(Br)sc3C)n2)cc1
InChIInChI=1S/C16H13BrN2OS/c1-10-3-5-13(6-4-10)19-8-12(9-20)16(18-19)14-7-15(17)21-11(14)2/h3-9H,1-2H3
InChIKeyOIFJZAQCBRAGQB-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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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde (CID 66231602) is 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is Cc1ccc(-n2cc(C=O)c(-c3cc(Br)sc3C)n2)cc1.
What is the InChIKey of 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is OIFJZAQCBRAGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-10-3-5-13(6-4-10)19-8-12(9-20)16(18-19)14-7-15(17)21-11(14)2/h3-9H,1-2H3.
What are the key properties of 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde?
3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)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 3-(5-bromo-2-methylthiophen-3-yl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 66231602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).