5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C17H19F3N2OS — CID 1473699

IUPAC5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19F3N2OS/c1-16(2,3)12-7-5-11(6-8-12)10-24-15-13(9-23)14(17(18,19)20)21-22(15)4/h5-9H,10H2,1-4H3
InChIKeyNZQDHMCRZUUAGT-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.84
Rot. Bonds4

About 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 1473699) has the molecular formula C17H19F3N2OS and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID1473699
Molecular FormulaC17H19F3N2OS
Molecular Weight356.41 g/mol
Exact Mass356.12
IUPAC Name5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H19F3N2OS/c1-16(2,3)12-7-5-11(6-8-12)10-24-15-13(9-23)14(17(18,19)20)21-22(15)4/h5-9H,10H2,1-4H3
InChIKeyNZQDHMCRZUUAGT-UHFFFAOYSA-N
XLogP4.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.84
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 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 1473699) is 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1SCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is NZQDHMCRZUUAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2OS/c1-16(2,3)12-7-5-11(6-8-12)10-24-15-13(9-23)14(17(18,19)20)21-22(15)4/h5-9H,10H2,1-4H3.
What are the key properties of 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 356.41 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 1473699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).