2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole

C9H14N2 — CID 91194645

IUPAC2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole
SMILESC1=CCC2CNNC2CC=C1
InChIInChI=1S/C9H14N2/c1-2-4-6-9-8(5-3-1)7-10-11-9/h1-4,8-11H,5-7H2
InChIKeyNDYKKSRDYGPPQR-UHFFFAOYSA-N
MW150.23 g/mol
LogP0.99
Rot. Bonds

About 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole

2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole (PubChem CID 91194645) has the molecular formula C9H14N2 and a molecular weight of 150.23 g/mol. Its IUPAC name is 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole.

Molecular Properties

Compound Name2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole
PubChem CID91194645
Molecular FormulaC9H14N2
Molecular Weight150.23 g/mol
Exact Mass150.12
IUPAC Name2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole
SMILESC1=CCC2CNNC2CC=C1
InChIInChI=1S/C9H14N2/c1-2-4-6-9-8(5-3-1)7-10-11-9/h1-4,8-11H,5-7H2
InChIKeyNDYKKSRDYGPPQR-UHFFFAOYSA-N
XLogP0.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole?
The IUPAC name of 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole (CID 91194645) is 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole.
What is the SMILES notation for 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole?
The canonical SMILES for 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole is C1=CCC2CNNC2CC=C1.
What is the InChIKey of 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole?
The InChIKey is NDYKKSRDYGPPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-2-4-6-9-8(5-3-1)7-10-11-9/h1-4,8-11H,5-7H2.
What are the key properties of 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole?
2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole has a molecular weight of 150.23 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,9,9a-hexahydro-1H-cycloocta[c]pyrazole is sourced from PubChem (CID 91194645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).