5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile

C9H8N6 — CID 130017493

IUPAC5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
SMILESN#CCCn1nc(CC#N)c(C#N)c1N
InChIInChI=1S/C9H8N6/c10-3-1-5-15-9(13)7(6-12)8(14-15)2-4-11/h1-2,5,13H2
InChIKeyYDIBALYWVLRXOT-UHFFFAOYSA-N
MW200.20 g/mol
LogP0.32
Rot. Bonds3

About 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile

5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile (PubChem CID 130017493) has the molecular formula C9H8N6 and a molecular weight of 200.20 g/mol. Its IUPAC name is 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
PubChem CID130017493
Molecular FormulaC9H8N6
Molecular Weight200.20 g/mol
Exact Mass200.08
IUPAC Name5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
SMILESN#CCCn1nc(CC#N)c(C#N)c1N
InChIInChI=1S/C9H8N6/c10-3-1-5-15-9(13)7(6-12)8(14-15)2-4-11/h1-2,5,13H2
InChIKeyYDIBALYWVLRXOT-UHFFFAOYSA-N
XLogP0.32
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile (CID 130017493) is 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile is N#CCCn1nc(CC#N)c(C#N)c1N.
What is the InChIKey of 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
The InChIKey is YDIBALYWVLRXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6/c10-3-1-5-15-9(13)7(6-12)8(14-15)2-4-11/h1-2,5,13H2.
What are the key properties of 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile has a molecular weight of 200.20 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-cyanoethyl)-3-(cyanomethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 130017493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).