2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal

C11H10F3N3OS — CID 142565795

IUPAC2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal
SMILESCC(C)(C=O)n1cc(C(F)(F)F)c(-c2cscn2)n1
InChIInChI=1S/C11H10F3N3OS/c1-10(2,5-18)17-3-7(11(12,13)14)9(16-17)8-4-19-6-15-8/h3-6H,1-2H3
InChIKeyNBINLDGWCPITNP-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.96
Rot. Bonds3

About 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal

2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal (PubChem CID 142565795) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal.

Molecular Properties

Compound Name2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal
PubChem CID142565795
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal
SMILESCC(C)(C=O)n1cc(C(F)(F)F)c(-c2cscn2)n1
InChIInChI=1S/C11H10F3N3OS/c1-10(2,5-18)17-3-7(11(12,13)14)9(16-17)8-4-19-6-15-8/h3-6H,1-2H3
InChIKeyNBINLDGWCPITNP-UHFFFAOYSA-N
XLogP2.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-Dimethylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,3-thiazole
CID 132283547
2-[4-Fluoro-3-(1,3-thiazol-5-yl)pyrazol-1-yl]-2-methylpropanal
CID 142565770
2-Methyl-2-[3-(1,3-thiazol-5-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal
CID 142565810
2-[4-Fluoro-3-(1,3-thiazol-4-yl)pyrazol-1-yl]-2-methylpropanal
CID 142565873
2-[3-(4-Fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal
CID 142565884
2-[4-Fluoro-3-(4-fluorothiophen-3-yl)pyrazol-1-yl]-2-methylpropanal
CID 142565929
2-[3-(4-Fluorothiophen-3-yl)pyrazol-1-yl]-2-methylpropanal
CID 142565940
1-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)pyrazol-1-yl]propan-2-one
CID 161009597
3-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal
CID 174641185
4-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-2-(3,3,3-trifluoropropyl)-1,3-thiazole
CID 167873991
3-[3-(2,4-Dimethyl-1,3-thiazol-5-yl)pyrazol-1-yl]propanal
CID 17984250
5-Methyl-4-(2-methylpyrazol-3-yl)-1,3-thiazole-2-carbaldehyde
CID 118408881

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal?
The IUPAC name of 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal (CID 142565795) is 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal.
What is the SMILES notation for 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal?
The canonical SMILES for 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal is CC(C)(C=O)n1cc(C(F)(F)F)c(-c2cscn2)n1.
What is the InChIKey of 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal?
The InChIKey is NBINLDGWCPITNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c1-10(2,5-18)17-3-7(11(12,13)14)9(16-17)8-4-19-6-15-8/h3-6H,1-2H3.
What are the key properties of 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal?
2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal has a molecular weight of 289.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)pyrazol-1-yl]propanal is sourced from PubChem (CID 142565795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).