3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile

C13H21N3O — CID 146084570

IUPAC3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile
SMILESCCCn1[nH]c(C(C)(C)C)c(CCC#N)c1=O
InChIInChI=1S/C13H21N3O/c1-5-9-16-12(17)10(7-6-8-14)11(15-16)13(2,3)4/h15H,5-7,9H2,1-4H3
InChIKeyFKHLSLAIHKAFSG-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.34
Rot. Bonds4

About 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile

3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile (PubChem CID 146084570) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile
PubChem CID146084570
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile
SMILESCCCn1[nH]c(C(C)(C)C)c(CCC#N)c1=O
InChIInChI=1S/C13H21N3O/c1-5-9-16-12(17)10(7-6-8-14)11(15-16)13(2,3)4/h15H,5-7,9H2,1-4H3
InChIKeyFKHLSLAIHKAFSG-UHFFFAOYSA-N
XLogP2.34
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile?
The IUPAC name of 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile (CID 146084570) is 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile.
What is the SMILES notation for 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile?
The canonical SMILES for 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile is CCCn1[nH]c(C(C)(C)C)c(CCC#N)c1=O.
What is the InChIKey of 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile?
The InChIKey is FKHLSLAIHKAFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-5-9-16-12(17)10(7-6-8-14)11(15-16)13(2,3)4/h15H,5-7,9H2,1-4H3.
What are the key properties of 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile?
3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile has a molecular weight of 235.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile is sourced from PubChem (CID 146084570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).