1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C14H13F3N2OS — CID 24738515

IUPAC1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCc1ccccc1CSc1c(C=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H13F3N2OS/c1-9-5-3-4-6-10(9)8-21-13-11(7-20)12(14(15,16)17)18-19(13)2/h3-7H,8H2,1-2H3
InChIKeySMZAGACSLIQJQF-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.85
Rot. Bonds4

About 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde

1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 24738515) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID24738515
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCc1ccccc1CSc1c(C=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H13F3N2OS/c1-9-5-3-4-6-10(9)8-21-13-11(7-20)12(14(15,16)17)18-19(13)2/h3-7H,8H2,1-2H3
InChIKeySMZAGACSLIQJQF-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.85
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 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 24738515) is 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cc1ccccc1CSc1c(C=O)c(C(F)(F)F)nn1C.
What is the InChIKey of 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is SMZAGACSLIQJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-9-5-3-4-6-10(9)8-21-13-11(7-20)12(14(15,16)17)18-19(13)2/h3-7H,8H2,1-2H3.
What are the key properties of 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 314.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 24738515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).