1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile

C11H17FN4 — CID 163385865

IUPAC1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile
SMILESCCC(F)(CCNC)Cn1ccc(C#N)n1
InChIInChI=1S/C11H17FN4/c1-3-11(12,5-6-14-2)9-16-7-4-10(8-13)15-16/h4,7,14H,3,5-6,9H2,1-2H3
InChIKeyGKOGLELRJWFFOT-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.48
Rot. Bonds6

About 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile

1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile (PubChem CID 163385865) has the molecular formula C11H17FN4 and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile
PubChem CID163385865
Molecular FormulaC11H17FN4
Molecular Weight224.28 g/mol
Exact Mass224.14
IUPAC Name1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile
SMILESCCC(F)(CCNC)Cn1ccc(C#N)n1
InChIInChI=1S/C11H17FN4/c1-3-11(12,5-6-14-2)9-16-7-4-10(8-13)15-16/h4,7,14H,3,5-6,9H2,1-2H3
InChIKeyGKOGLELRJWFFOT-UHFFFAOYSA-N
XLogP1.48
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile (CID 163385865) is 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile is CCC(F)(CCNC)Cn1ccc(C#N)n1.
What is the InChIKey of 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile?
The InChIKey is GKOGLELRJWFFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4/c1-3-11(12,5-6-14-2)9-16-7-4-10(8-13)15-16/h4,7,14H,3,5-6,9H2,1-2H3.
What are the key properties of 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile?
1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile has a molecular weight of 224.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-2-fluoro-4-(methylamino)butyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 163385865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).