5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile

C10H16N4O — CID 106842244

IUPAC5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCCCO)c1C#N
InChIInChI=1S/C10H16N4O/c1-8-9(7-11)10(14(2)13-8)12-5-3-4-6-15/h12,15H,3-6H2,1-2H3
InChIKeyKDTYLSIBYOQHRU-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.78
Rot. Bonds5

About 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile

5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 106842244) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID106842244
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCCCCO)c1C#N
InChIInChI=1S/C10H16N4O/c1-8-9(7-11)10(14(2)13-8)12-5-3-4-6-15/h12,15H,3-6H2,1-2H3
InChIKeyKDTYLSIBYOQHRU-UHFFFAOYSA-N
XLogP0.78
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile (CID 106842244) is 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NCCCCO)c1C#N.
What is the InChIKey of 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is KDTYLSIBYOQHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-8-9(7-11)10(14(2)13-8)12-5-3-4-6-15/h12,15H,3-6H2,1-2H3.
What are the key properties of 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 208.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 106842244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).