4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile

C11H15N3O — CID 118995236

IUPAC4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile
SMILESCC(C)C(CCC#N)n1cc(C=O)cn1
InChIInChI=1S/C11H15N3O/c1-9(2)11(4-3-5-12)14-7-10(8-15)6-13-14/h6-9,11H,3-4H2,1-2H3
InChIKeyWGCDBUAIFAASJH-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.20
Rot. Bonds5

About 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile

4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile (PubChem CID 118995236) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile.

Molecular Properties

Compound Name4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile
PubChem CID118995236
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile
SMILESCC(C)C(CCC#N)n1cc(C=O)cn1
InChIInChI=1S/C11H15N3O/c1-9(2)11(4-3-5-12)14-7-10(8-15)6-13-14/h6-9,11H,3-4H2,1-2H3
InChIKeyWGCDBUAIFAASJH-UHFFFAOYSA-N
XLogP2.20
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile?
The IUPAC name of 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile (CID 118995236) is 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile.
What is the SMILES notation for 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile?
The canonical SMILES for 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile is CC(C)C(CCC#N)n1cc(C=O)cn1.
What is the InChIKey of 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile?
The InChIKey is WGCDBUAIFAASJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-9(2)11(4-3-5-12)14-7-10(8-15)6-13-14/h6-9,11H,3-4H2,1-2H3.
What are the key properties of 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile?
4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylpyrazol-1-yl)-5-methylhexanenitrile is sourced from PubChem (CID 118995236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).