5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde

C12H11BrN2OS — CID 63803725

IUPAC5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Sc2ccccc2Br)c1C=O
InChIInChI=1S/C12H11BrN2OS/c1-8-9(7-16)12(15(2)14-8)17-11-6-4-3-5-10(11)13/h3-7H,1-2H3
InChIKeyRMYJYFGJOLDKAP-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.45
Rot. Bonds3

About 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde

5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 63803725) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID63803725
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Sc2ccccc2Br)c1C=O
InChIInChI=1S/C12H11BrN2OS/c1-8-9(7-16)12(15(2)14-8)17-11-6-4-3-5-10(11)13/h3-7H,1-2H3
InChIKeyRMYJYFGJOLDKAP-UHFFFAOYSA-N
XLogP3.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

1,3-dimethyl-5-(5-methylpyrimidin-2-yl)sulfanylpyrazole-4-carbaldehyde
CID 63803760
1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazole-4-carbaldehyde
CID 63801834
1,3-dimethyl-5-(1-methylpyrazol-4-yl)sulfanylpyrazole-4-carbaldehyde
CID 63803754
N-[4-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenyl]acetamide
CID 63802362
(2R)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylphenoxy]propanoic acid
CID 87544745
5-(2-bromophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-amine
CID 66013287
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(2-bromophenyl)sulfanylpropan-2-one
CID 66143066
1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde
CID 63276706
3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
CID 20983399
5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 66137546
2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid
CID 47002393
1-(2-bromophenyl)sulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylpropan-2-amine
CID 66143107

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde (CID 63803725) is 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(Sc2ccccc2Br)c1C=O.
What is the InChIKey of 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is RMYJYFGJOLDKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8-9(7-16)12(15(2)14-8)17-11-6-4-3-5-10(11)13/h3-7H,1-2H3.
What are the key properties of 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde?
5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 311.20 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)sulfanyl-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63803725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).