1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one

C12H20N2O — CID 137483074

IUPAC1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one
SMILESCC(C)n1[nH]c(=O)c2c1CCCCCC2
InChIInChI=1S/C12H20N2O/c1-9(2)14-11-8-6-4-3-5-7-10(11)12(15)13-14/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyMOJMZGVDAHMXGF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.42
Rot. Bonds1

About 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one

1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one (PubChem CID 137483074) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one.

Molecular Properties

Compound Name1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one
PubChem CID137483074
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one
SMILESCC(C)n1[nH]c(=O)c2c1CCCCCC2
InChIInChI=1S/C12H20N2O/c1-9(2)14-11-8-6-4-3-5-7-10(11)12(15)13-14/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyMOJMZGVDAHMXGF-UHFFFAOYSA-N
XLogP2.42
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one?
The IUPAC name of 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one (CID 137483074) is 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one.
What is the SMILES notation for 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one?
The canonical SMILES for 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one is CC(C)n1[nH]c(=O)c2c1CCCCCC2.
What is the InChIKey of 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one?
The InChIKey is MOJMZGVDAHMXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9(2)14-11-8-6-4-3-5-7-10(11)12(15)13-14/h9H,3-8H2,1-2H3,(H,13,15).
What are the key properties of 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one?
1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4,5,6,7,8,9-hexahydro-2H-cycloocta[c]pyrazol-3-one is sourced from PubChem (CID 137483074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).