2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile

C10H15N3O — CID 24780687

IUPAC2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile
SMILESCCCCCCn1[nH]c(C#N)cc1=O
InChIInChI=1S/C10H15N3O/c1-2-3-4-5-6-13-10(14)7-9(8-11)12-13/h7,12H,2-6H2,1H3
InChIKeyHRDLCKZWMZBTTM-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.63
Rot. Bonds5

About 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile

2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile (PubChem CID 24780687) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile
PubChem CID24780687
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile
SMILESCCCCCCn1[nH]c(C#N)cc1=O
InChIInChI=1S/C10H15N3O/c1-2-3-4-5-6-13-10(14)7-9(8-11)12-13/h7,12H,2-6H2,1H3
InChIKeyHRDLCKZWMZBTTM-UHFFFAOYSA-N
XLogP1.63
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile?
The IUPAC name of 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile (CID 24780687) is 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile is CCCCCCn1[nH]c(C#N)cc1=O.
What is the InChIKey of 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile?
The InChIKey is HRDLCKZWMZBTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-2-3-4-5-6-13-10(14)7-9(8-11)12-13/h7,12H,2-6H2,1H3.
What are the key properties of 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile?
2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile has a molecular weight of 193.25 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-oxo-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 24780687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).