1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile

C12H19N3O2 — CID 10060081

IUPAC1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile
SMILESCC(C)(C)N1C(=O)C(C#N)C(=O)N1C(C)(C)C
InChIInChI=1S/C12H19N3O2/c1-11(2,3)14-9(16)8(7-13)10(17)15(14)12(4,5)6/h8H,1-6H3
InChIKeyQNXIGUWKWMTVEO-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.31
Rot. Bonds

About 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile

1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile (PubChem CID 10060081) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile.

Molecular Properties

Compound Name1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile
PubChem CID10060081
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile
SMILESCC(C)(C)N1C(=O)C(C#N)C(=O)N1C(C)(C)C
InChIInChI=1S/C12H19N3O2/c1-11(2,3)14-9(16)8(7-13)10(17)15(14)12(4,5)6/h8H,1-6H3
InChIKeyQNXIGUWKWMTVEO-UHFFFAOYSA-N
XLogP1.31
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-tert-butyl-4,5-dioxopyrrolidine-3-carbonitrile
CID 6993010
1,2-dibenzyl-3,5-dioxopyrazolidine-4-carbonitrile
CID 102589138
1-tert-butyl-5,5-dimethyl-4-oxopiperidine-3-carbonitrile
CID 57447318
3-tert-butyl-1,5-dimethylimidazolidine-2,4-dione
CID 23560161
1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile
CID 174605895
2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448484
2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-2-phenylpropanenitrile
CID 134112213
1-methyl-2,5-dioxopyrrolidine-3-carbonitrile
CID 83815093
2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448822
3-tert-butyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 59551502
2-methylidene-4-oxocyclobutane-1-carbonitrile
CID 130301257
N-tert-butyl-2-[(3-cyano-1-methyl-2-oxo-1-azaspiro[4.4]nonan-4-ylidene)amino]acetamide
CID 8005695

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile?
The IUPAC name of 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile (CID 10060081) is 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile.
What is the SMILES notation for 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile?
The canonical SMILES for 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile is CC(C)(C)N1C(=O)C(C#N)C(=O)N1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile?
The InChIKey is QNXIGUWKWMTVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-11(2,3)14-9(16)8(7-13)10(17)15(14)12(4,5)6/h8H,1-6H3.
What are the key properties of 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile?
1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile has a molecular weight of 237.30 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3,5-dioxopyrazolidine-4-carbonitrile is sourced from PubChem (CID 10060081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).