5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

C12H17N5O — CID 55242099

IUPAC5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCOCCN(CCC#N)c1c(C#N)c(C)nn1C
InChIInChI=1S/C12H17N5O/c1-10-11(9-14)12(16(2)15-10)17(6-4-5-13)7-8-18-3/h4,6-8H2,1-3H3
InChIKeyOYAYNKFQBXPMQQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.97
Rot. Bonds6

About 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 55242099) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID55242099
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCOCCN(CCC#N)c1c(C#N)c(C)nn1C
InChIInChI=1S/C12H17N5O/c1-10-11(9-14)12(16(2)15-10)17(6-4-5-13)7-8-18-3/h4,6-8H2,1-3H3
InChIKeyOYAYNKFQBXPMQQ-UHFFFAOYSA-N
XLogP0.97
TPSA77.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (CID 55242099) is 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is COCCN(CCC#N)c1c(C#N)c(C)nn1C.
What is the InChIKey of 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is OYAYNKFQBXPMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-10-11(9-14)12(16(2)15-10)17(6-4-5-13)7-8-18-3/h4,6-8H2,1-3H3.
What are the key properties of 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(2-methoxyethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 55242099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).