5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde

C12H8BrF3N2OS — CID 2757164

IUPAC5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde
SMILESCn1nc(C(F)(F)F)cc1Sc1ccc(Br)cc1C=O
InChIInChI=1S/C12H8BrF3N2OS/c1-18-11(5-10(17-18)12(14,15)16)20-9-3-2-8(13)4-7(9)6-19/h2-6H,1H3
InChIKeyAARWMOAMJXLSAF-UHFFFAOYSA-N
MW365.17 g/mol
LogP4.17
Rot. Bonds3

About 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde

5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde (PubChem CID 2757164) has the molecular formula C12H8BrF3N2OS and a molecular weight of 365.17 g/mol. Its IUPAC name is 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde
PubChem CID2757164
Molecular FormulaC12H8BrF3N2OS
Molecular Weight365.17 g/mol
Exact Mass363.95
IUPAC Name5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde
SMILESCn1nc(C(F)(F)F)cc1Sc1ccc(Br)cc1C=O
InChIInChI=1S/C12H8BrF3N2OS/c1-18-11(5-10(17-18)12(14,15)16)20-9-3-2-8(13)4-7(9)6-19/h2-6H,1H3
InChIKeyAARWMOAMJXLSAF-UHFFFAOYSA-N
XLogP4.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde?
The IUPAC name of 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde (CID 2757164) is 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde?
The canonical SMILES for 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde is Cn1nc(C(F)(F)F)cc1Sc1ccc(Br)cc1C=O.
What is the InChIKey of 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde?
The InChIKey is AARWMOAMJXLSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2OS/c1-18-11(5-10(17-18)12(14,15)16)20-9-3-2-8(13)4-7(9)6-19/h2-6H,1H3.
What are the key properties of 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde?
5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde has a molecular weight of 365.17 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzaldehyde is sourced from PubChem (CID 2757164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).