2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile

C12H19N3 — CID 106710268

IUPAC2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile
SMILESCc1ccnn1CCCCC(C)(C)C#N
InChIInChI=1S/C12H19N3/c1-11-6-8-14-15(11)9-5-4-7-12(2,3)10-13/h6,8H,4-5,7,9H2,1-3H3
InChIKeyKBXPCMZYBQEVJI-UHFFFAOYSA-N
MW205.31 g/mol
LogP2.91
Rot. Bonds5

About 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile

2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile (PubChem CID 106710268) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile
PubChem CID106710268
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile
SMILESCc1ccnn1CCCCC(C)(C)C#N
InChIInChI=1S/C12H19N3/c1-11-6-8-14-15(11)9-5-4-7-12(2,3)10-13/h6,8H,4-5,7,9H2,1-3H3
InChIKeyKBXPCMZYBQEVJI-UHFFFAOYSA-N
XLogP2.91
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

1,5-Dimethylpyrazole
CID 136502
1-Methyl-1H-pyrazole-3-carbonitrile
CID 12747510
1-methyl-1H-pyrazole-5-carbonitrile
CID 13464587
1-Methyl-3-t-butylpyrazole
CID 145633
1-Ethyl-1H-pyrazole-3-carbonitrile
CID 19620692
2-(1-ethyl-1H-pyrazol-5-yl)acetonitrile
CID 50896776
3-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)pentanenitrile
CID 25247439
1-Methyl-5-t-butylpyrazole
CID 145634
1-Ethenyl-5-methyl-1h-pyrazole
CID 186634
5-Methyl-1H-pyrazole-1-propanenitrile
CID 1994746
2-(1-ethyl-1H-pyrazol-3-yl)acetonitrile
CID 25248081
1-ethyl-3-methyl-1H-pyrazole
CID 12002774

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile (CID 106710268) is 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile is Cc1ccnn1CCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile?
The InChIKey is KBXPCMZYBQEVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-11-6-8-14-15(11)9-5-4-7-12(2,3)10-13/h6,8H,4-5,7,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile?
2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile has a molecular weight of 205.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(5-methylpyrazol-1-yl)hexanenitrile is sourced from PubChem (CID 106710268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).