1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile

C10H13F3N4O — CID 63827028

IUPAC1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCOCC(F)(F)F)c1C#N
InChIInChI=1S/C10H13F3N4O/c1-7-8(5-14)9(17(2)16-7)15-3-4-18-6-10(11,12)13/h15H,3-4,6H2,1-2H3
InChIKeyLWNMLKGBSRYUQQ-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.59
Rot. Bonds5

About 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile

1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile (PubChem CID 63827028) has the molecular formula C10H13F3N4O and a molecular weight of 262.23 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile
PubChem CID63827028
Molecular FormulaC10H13F3N4O
Molecular Weight262.23 g/mol
Exact Mass262.10
IUPAC Name1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCOCC(F)(F)F)c1C#N
InChIInChI=1S/C10H13F3N4O/c1-7-8(5-14)9(17(2)16-7)15-3-4-18-6-10(11,12)13/h15H,3-4,6H2,1-2H3
InChIKeyLWNMLKGBSRYUQQ-UHFFFAOYSA-N
XLogP1.59
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile (CID 63827028) is 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile is Cc1nn(C)c(NCCOCC(F)(F)F)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile?
The InChIKey is LWNMLKGBSRYUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O/c1-7-8(5-14)9(17(2)16-7)15-3-4-18-6-10(11,12)13/h15H,3-4,6H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile?
1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile has a molecular weight of 262.23 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrazole-4-carbonitrile is sourced from PubChem (CID 63827028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).