5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile

C14H20N4 — CID 63757854

IUPAC5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2CC3CCC2C3)c1C#N
InChIInChI=1S/C14H20N4/c1-9-13(7-15)14(18(2)17-9)16-8-12-6-10-3-4-11(12)5-10/h10-12,16H,3-6,8H2,1-2H3
InChIKeyAGRHSNJVDOPYNK-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.45
Rot. Bonds3

About 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile

5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63757854) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63757854
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2CC3CCC2C3)c1C#N
InChIInChI=1S/C14H20N4/c1-9-13(7-15)14(18(2)17-9)16-8-12-6-10-3-4-11(12)5-10/h10-12,16H,3-6,8H2,1-2H3
InChIKeyAGRHSNJVDOPYNK-UHFFFAOYSA-N
XLogP2.45
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile (CID 63757854) is 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NCC2CC3CCC2C3)c1C#N.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is AGRHSNJVDOPYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-9-13(7-15)14(18(2)17-9)16-8-12-6-10-3-4-11(12)5-10/h10-12,16H,3-6,8H2,1-2H3.
What are the key properties of 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63757854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).