1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde

C24H18F6N4O4S2 — CID 118542016

IUPAC1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde
SMILESCN1N=C(c2ccc(SC(F)(F)F)cc2)C(C=O)C1=O.CN1N=C(c2ccc(SC(F)(F)F)cc2)C(C=O)C1=O
InChIInChI=1S/2C12H9F3N2O2S/c2*1-17-11(19)9(6-18)10(16-17)7-2-4-8(5-3-7)20-12(13,14)15/h2*2-6,9H,1H3
InChIKeyZVVFLUWRMUCJAE-UHFFFAOYSA-N
MW604.55 g/mol
LogP4.58
Rot. Bonds6

About 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde

1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde (PubChem CID 118542016) has the molecular formula C24H18F6N4O4S2 and a molecular weight of 604.55 g/mol. Its IUPAC name is 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde
PubChem CID118542016
Molecular FormulaC24H18F6N4O4S2
Molecular Weight604.55 g/mol
Exact Mass604.07
IUPAC Name1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde
SMILESCN1N=C(c2ccc(SC(F)(F)F)cc2)C(C=O)C1=O.CN1N=C(c2ccc(SC(F)(F)F)cc2)C(C=O)C1=O
InChIInChI=1S/2C12H9F3N2O2S/c2*1-17-11(19)9(6-18)10(16-17)7-2-4-8(5-3-7)20-12(13,14)15/h2*2-6,9H,1H3
InChIKeyZVVFLUWRMUCJAE-UHFFFAOYSA-N
XLogP4.58
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde (CID 118542016) is 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde is CN1N=C(c2ccc(SC(F)(F)F)cc2)C(C=O)C1=O.CN1N=C(c2ccc(SC(F)(F)F)cc2)C(C=O)C1=O.
What is the InChIKey of 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde?
The InChIKey is ZVVFLUWRMUCJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9F3N2O2S/c2*1-17-11(19)9(6-18)10(16-17)7-2-4-8(5-3-7)20-12(13,14)15/h2*2-6,9H,1H3.
What are the key properties of 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde?
1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde has a molecular weight of 604.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]-4H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118542016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).