3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile

C10H15N3O — CID 71755925

IUPAC3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile
SMILESCC(C)(C)c1[nH][nH]c(=O)c1CCC#N
InChIInChI=1S/C10H15N3O/c1-10(2,3)8-7(5-4-6-11)9(14)13-12-8/h4-5H2,1-3H3,(H2,12,13,14)
InChIKeySVQSFJKADWCDGC-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.46
Rot. Bonds2

About 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile

3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile (PubChem CID 71755925) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile
PubChem CID71755925
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile
SMILESCC(C)(C)c1[nH][nH]c(=O)c1CCC#N
InChIInChI=1S/C10H15N3O/c1-10(2,3)8-7(5-4-6-11)9(14)13-12-8/h4-5H2,1-3H3,(H2,12,13,14)
InChIKeySVQSFJKADWCDGC-UHFFFAOYSA-N
XLogP1.46
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile?
The IUPAC name of 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile (CID 71755925) is 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile.
What is the SMILES notation for 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile?
The canonical SMILES for 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile is CC(C)(C)c1[nH][nH]c(=O)c1CCC#N.
What is the InChIKey of 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile?
The InChIKey is SVQSFJKADWCDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-10(2,3)8-7(5-4-6-11)9(14)13-12-8/h4-5H2,1-3H3,(H2,12,13,14).
What are the key properties of 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile?
3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile has a molecular weight of 193.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-5-oxo-1,2-dihydropyrazol-4-yl)propanenitrile is sourced from PubChem (CID 71755925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).