ethane;1,4,5-trimethylpyrazole-3-carbonitrile

C9H15N3 — CID 177367250

IUPACethane;1,4,5-trimethylpyrazole-3-carbonitrile
SMILESCC.Cc1c(C#N)nn(C)c1C
InChIInChI=1S/C7H9N3.C2H6/c1-5-6(2)10(3)9-7(5)4-8;1-2/h1-3H3;1-2H3
InChIKeySBAYWRWLUVEBHG-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.93
Rot. Bonds

About ethane;1,4,5-trimethylpyrazole-3-carbonitrile

ethane;1,4,5-trimethylpyrazole-3-carbonitrile (PubChem CID 177367250) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is ethane;1,4,5-trimethylpyrazole-3-carbonitrile.

Molecular Properties

Compound Nameethane;1,4,5-trimethylpyrazole-3-carbonitrile
PubChem CID177367250
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Nameethane;1,4,5-trimethylpyrazole-3-carbonitrile
SMILESCC.Cc1c(C#N)nn(C)c1C
InChIInChI=1S/C7H9N3.C2H6/c1-5-6(2)10(3)9-7(5)4-8;1-2/h1-3H3;1-2H3
InChIKeySBAYWRWLUVEBHG-UHFFFAOYSA-N
XLogP1.93
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;1,4,5-trimethylpyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1,4,5-trimethylpyrazole-3-carbonitrile?
The IUPAC name of ethane;1,4,5-trimethylpyrazole-3-carbonitrile (CID 177367250) is ethane;1,4,5-trimethylpyrazole-3-carbonitrile.
What is the SMILES notation for ethane;1,4,5-trimethylpyrazole-3-carbonitrile?
The canonical SMILES for ethane;1,4,5-trimethylpyrazole-3-carbonitrile is CC.Cc1c(C#N)nn(C)c1C.
What is the InChIKey of ethane;1,4,5-trimethylpyrazole-3-carbonitrile?
The InChIKey is SBAYWRWLUVEBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3.C2H6/c1-5-6(2)10(3)9-7(5)4-8;1-2/h1-3H3;1-2H3.
What are the key properties of ethane;1,4,5-trimethylpyrazole-3-carbonitrile?
ethane;1,4,5-trimethylpyrazole-3-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,4,5-trimethylpyrazole-3-carbonitrile is sourced from PubChem (CID 177367250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).