5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile

C13H21N5 — CID 102796104

IUPAC5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile
SMILESCCNc1nn(C2CCCCCC2)c(N)c1C#N
InChIInChI=1S/C13H21N5/c1-2-16-13-11(9-14)12(15)18(17-13)10-7-5-3-4-6-8-10/h10H,2-8,15H2,1H3,(H,16,17)
InChIKeySDRHAJMDSYGAAM-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.66
Rot. Bonds3

About 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile

5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile (PubChem CID 102796104) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile
PubChem CID102796104
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile
SMILESCCNc1nn(C2CCCCCC2)c(N)c1C#N
InChIInChI=1S/C13H21N5/c1-2-16-13-11(9-14)12(15)18(17-13)10-7-5-3-4-6-8-10/h10H,2-8,15H2,1H3,(H,16,17)
InChIKeySDRHAJMDSYGAAM-UHFFFAOYSA-N
XLogP2.66
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile (CID 102796104) is 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile is CCNc1nn(C2CCCCCC2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile?
The InChIKey is SDRHAJMDSYGAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-2-16-13-11(9-14)12(15)18(17-13)10-7-5-3-4-6-8-10/h10H,2-8,15H2,1H3,(H,16,17).
What are the key properties of 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile?
5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile has a molecular weight of 247.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cycloheptyl-3-(ethylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).