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

C10H13F3N4 — CID 63751142

IUPAC5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCCN(CC(F)(F)F)c1c(C#N)c(C)nn1C
InChIInChI=1S/C10H13F3N4/c1-4-17(6-10(11,12)13)9-8(5-14)7(2)15-16(9)3/h4,6H2,1-3H3
InChIKeySPISCULEUXCSFF-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.99
Rot. Bonds3

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

5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63751142) has the molecular formula C10H13F3N4 and a molecular weight of 246.24 g/mol. Its IUPAC name is 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63751142
Molecular FormulaC10H13F3N4
Molecular Weight246.24 g/mol
Exact Mass246.11
IUPAC Name5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCCN(CC(F)(F)F)c1c(C#N)c(C)nn1C
InChIInChI=1S/C10H13F3N4/c1-4-17(6-10(11,12)13)9-8(5-14)7(2)15-16(9)3/h4,6H2,1-3H3
InChIKeySPISCULEUXCSFF-UHFFFAOYSA-N
XLogP1.99
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (CID 63751142) is 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is CCN(CC(F)(F)F)c1c(C#N)c(C)nn1C.
What is the InChIKey of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is SPISCULEUXCSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4/c1-4-17(6-10(11,12)13)9-8(5-14)7(2)15-16(9)3/h4,6H2,1-3H3.
What are the key properties of 5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 246.24 g/mol, XLogP of 1.99, 3 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-carbonitrile is sourced from PubChem (CID 63751142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).