1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile

C8H9F3N4 — CID 63758878

IUPAC1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC(F)(F)F)c1C#N
InChIInChI=1S/C8H9F3N4/c1-5-6(3-12)7(15(2)14-5)13-4-8(9,10)11/h13H,4H2,1-2H3
InChIKeyDGKLDMFWRNUKJI-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.57
Rot. Bonds2

About 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile

1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (PubChem CID 63758878) has the molecular formula C8H9F3N4 and a molecular weight of 218.18 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
PubChem CID63758878
Molecular FormulaC8H9F3N4
Molecular Weight218.18 g/mol
Exact Mass218.08
IUPAC Name1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC(F)(F)F)c1C#N
InChIInChI=1S/C8H9F3N4/c1-5-6(3-12)7(15(2)14-5)13-4-8(9,10)11/h13H,4H2,1-2H3
InChIKeyDGKLDMFWRNUKJI-UHFFFAOYSA-N
XLogP1.57
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (CID 63758878) is 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is Cc1nn(C)c(NCC(F)(F)F)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The InChIKey is DGKLDMFWRNUKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4/c1-5-6(3-12)7(15(2)14-5)13-4-8(9,10)11/h13H,4H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile has a molecular weight of 218.18 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 63758878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).