5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde

C10H14F3N3O — CID 55010235

IUPAC5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCCN(CC(F)(F)F)c1c(C=O)c(C)nn1C
InChIInChI=1S/C10H14F3N3O/c1-4-16(6-10(11,12)13)9-8(5-17)7(2)14-15(9)3/h5H,4,6H2,1-3H3
InChIKeyNMPBBQVXNCNDST-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.93
Rot. Bonds4

About 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde

5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 55010235) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID55010235
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCCN(CC(F)(F)F)c1c(C=O)c(C)nn1C
InChIInChI=1S/C10H14F3N3O/c1-4-16(6-10(11,12)13)9-8(5-17)7(2)14-15(9)3/h5H,4,6H2,1-3H3
InChIKeyNMPBBQVXNCNDST-UHFFFAOYSA-N
XLogP1.93
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dimethyl-5-(morpholin-4-yl)-1H-pyrazole-4-carbaldehyde
CID 2776494
3-[3-methyl-4-oxo-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
CID 135415516
3-(Difluoromethyl)-5-(dimethylamino)-1-methyl-1H-pyrazole-4-carbaldehyde
CID 58764261
3-(Difluoromethyl)-1-methyl-5-(4-methylpiperidin-1-yl)pyrazole-4-carboxamide
CID 66901616
3-(Difluoromethyl)-1-ethyl-5-fluoropyrazole-4-carbaldehyde
CID 130461588
6-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-b]pyrazole-7-carbaldehyde
CID 137179077
1-(2,2-Difluoroethyl)-3,5-dimethyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 168208197
1-(2,2-Difluoroethyl)-6-ethyl-3,5-dimethylpyrazolo[5,4-d]pyrimidin-4-one
CID 168209932
2,4,5-tris(fluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 175994229
3-(difluoromethyl)-1,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 178026702
5-(dimethylamino)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
CID 11412595
5-(3,5-Dimethylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbaldehyde
CID 43122025

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde (CID 55010235) is 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde is CCN(CC(F)(F)F)c1c(C=O)c(C)nn1C.
What is the InChIKey of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is NMPBBQVXNCNDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-4-16(6-10(11,12)13)9-8(5-17)7(2)14-15(9)3/h5H,4,6H2,1-3H3.
What are the key properties of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 249.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 55010235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).