1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C12H9F3N2OS — CID 2783210

IUPAC1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1Sc1ccccc1
InChIInChI=1S/C12H9F3N2OS/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-7H,1H3
InChIKeyYOKYVWZSLPWACA-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.40
Rot. Bonds3

About 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 2783210) has the molecular formula C12H9F3N2OS and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID2783210
Molecular FormulaC12H9F3N2OS
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Name1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1Sc1ccccc1
InChIInChI=1S/C12H9F3N2OS/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-7H,1H3
InChIKeyYOKYVWZSLPWACA-UHFFFAOYSA-N
XLogP3.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.40
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-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 2783210) is 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1Sc1ccccc1.
What is the InChIKey of 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is YOKYVWZSLPWACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-7H,1H3.
What are the key properties of 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 286.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 2783210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).