1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile

C12H13N5O2 — CID 75374310

IUPAC1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CCN2C(=O)NC3(CCC3)C2=O)c1
InChIInChI=1S/C12H13N5O2/c13-6-9-7-14-16(8-9)4-5-17-10(18)12(2-1-3-12)15-11(17)19/h7-8H,1-5H2,(H,15,19)
InChIKeyRFUGFLVQUHDZSG-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.23
Rot. Bonds3

About 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile

1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile (PubChem CID 75374310) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile
PubChem CID75374310
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CCN2C(=O)NC3(CCC3)C2=O)c1
InChIInChI=1S/C12H13N5O2/c13-6-9-7-14-16(8-9)4-5-17-10(18)12(2-1-3-12)15-11(17)19/h7-8H,1-5H2,(H,15,19)
InChIKeyRFUGFLVQUHDZSG-UHFFFAOYSA-N
XLogP0.23
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile (CID 75374310) is 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile is N#Cc1cnn(CCN2C(=O)NC3(CCC3)C2=O)c1.
What is the InChIKey of 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile?
The InChIKey is RFUGFLVQUHDZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-6-9-7-14-16(8-9)4-5-17-10(18)12(2-1-3-12)15-11(17)19/h7-8H,1-5H2,(H,15,19).
What are the key properties of 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile?
1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile has a molecular weight of 259.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl)ethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 75374310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).