3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

C15H17ClN2OS — CID 82878478

IUPAC3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2nn(CC(C)C)cc2C=O)c(Cl)c1
InChIInChI=1S/C15H17ClN2OS/c1-10(2)7-18-8-11(9-19)15(17-18)13-5-4-12(20-3)6-14(13)16/h4-6,8-10H,7H2,1-3H3
InChIKeyLOBBMSSFYWWUIC-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.39
Rot. Bonds5

About 3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde

3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (PubChem CID 82878478) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
PubChem CID82878478
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2nn(CC(C)C)cc2C=O)c(Cl)c1
InChIInChI=1S/C15H17ClN2OS/c1-10(2)7-18-8-11(9-19)15(17-18)13-5-4-12(20-3)6-14(13)16/h4-6,8-10H,7H2,1-3H3
InChIKeyLOBBMSSFYWWUIC-UHFFFAOYSA-N
XLogP4.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.39
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-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde (CID 82878478) is 3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is CSc1ccc(-c2nn(CC(C)C)cc2C=O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
The InChIKey is LOBBMSSFYWWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-10(2)7-18-8-11(9-19)15(17-18)13-5-4-12(20-3)6-14(13)16/h4-6,8-10H,7H2,1-3H3.
What are the key properties of 3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde?
3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde has a molecular weight of 308.83 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylsulfanylphenyl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82878478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).