2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde

C13H11F3N2O2S — CID 118538178

IUPAC2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c1-18-12(20)8(6-19)11(17-18)7-3-4-10(21-2)9(5-7)13(14,15)16/h3-6,17H,1-2H3
InChIKeyHTUPNPKIOHDNJC-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.93
Rot. Bonds3

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

2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 118538178) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID118538178
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c1-18-12(20)8(6-19)11(17-18)7-3-4-10(21-2)9(5-7)13(14,15)16/h3-6,17H,1-2H3
InChIKeyHTUPNPKIOHDNJC-UHFFFAOYSA-N
XLogP2.93
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118537998
5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538058
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538213
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118538254
2-methyl-3-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
CID 118538297
CID 118542068
CID 118542068
CID 118542074
CID 118542074
2-methyl-5-(3-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118537883
5-(4-ethylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118537933
5-Hydroxy-1-methyl-3-[4-(propan-2-ylsulfanyl)phenyl]-1H-pyrazole-4-carbaldehyde
CID 118537972
5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
CID 118538032
5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538087

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde (CID 118538178) is 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde is CSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is HTUPNPKIOHDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-18-12(20)8(6-19)11(17-18)7-3-4-10(21-2)9(5-7)13(14,15)16/h3-6,17H,1-2H3.
What are the key properties of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde?
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 316.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).