5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile

C13H19F3N4O — CID 119115322

IUPAC5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile
SMILESCc1nn(C)c(OCC(F)(F)F)c1CNCCCCC#N
InChIInChI=1S/C13H19F3N4O/c1-10-11(8-18-7-5-3-4-6-17)12(20(2)19-10)21-9-13(14,15)16/h18H,3-5,7-9H2,1-2H3
InChIKeyKXBBLJBFPMVZOK-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.45
Rot. Bonds8

About 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile

5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile (PubChem CID 119115322) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile
PubChem CID119115322
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile
SMILESCc1nn(C)c(OCC(F)(F)F)c1CNCCCCC#N
InChIInChI=1S/C13H19F3N4O/c1-10-11(8-18-7-5-3-4-6-17)12(20(2)19-10)21-9-13(14,15)16/h18H,3-5,7-9H2,1-2H3
InChIKeyKXBBLJBFPMVZOK-UHFFFAOYSA-N
XLogP2.45
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.45
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 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile?
The IUPAC name of 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile (CID 119115322) is 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile.
What is the SMILES notation for 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile?
The canonical SMILES for 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile is Cc1nn(C)c(OCC(F)(F)F)c1CNCCCCC#N.
What is the InChIKey of 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile?
The InChIKey is KXBBLJBFPMVZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-10-11(8-18-7-5-3-4-6-17)12(20(2)19-10)21-9-13(14,15)16/h18H,3-5,7-9H2,1-2H3.
What are the key properties of 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile?
5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile has a molecular weight of 304.32 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methylamino]pentanenitrile is sourced from PubChem (CID 119115322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).