3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile

C8H10N4O — CID 56982529

IUPAC3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile
SMILESCCCC(=O)c1[nH]nc(N)c1C#N
InChIInChI=1S/C8H10N4O/c1-2-3-6(13)7-5(4-9)8(10)12-11-7/h2-3H2,1H3,(H3,10,11,12)
InChIKeyHXNPGAJJOLMGQS-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.85
Rot. Bonds3

About 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile

3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile (PubChem CID 56982529) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile
PubChem CID56982529
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile
SMILESCCCC(=O)c1[nH]nc(N)c1C#N
InChIInChI=1S/C8H10N4O/c1-2-3-6(13)7-5(4-9)8(10)12-11-7/h2-3H2,1H3,(H3,10,11,12)
InChIKeyHXNPGAJJOLMGQS-UHFFFAOYSA-N
XLogP0.85
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile (CID 56982529) is 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile is CCCC(=O)c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile?
The InChIKey is HXNPGAJJOLMGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-2-3-6(13)7-5(4-9)8(10)12-11-7/h2-3H2,1H3,(H3,10,11,12).
What are the key properties of 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile?
3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-butanoyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 56982529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).