2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

C10H16N2O — CID 66020882

IUPAC2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCCC(C)n1[nH]c2c(c1=O)CCC2
InChIInChI=1S/C10H16N2O/c1-3-7(2)12-10(13)8-5-4-6-9(8)11-12/h7,11H,3-6H2,1-2H3
InChIKeyXFUWQHMVSULMGY-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.64
Rot. Bonds2

About 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (PubChem CID 66020882) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
PubChem CID66020882
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCCC(C)n1[nH]c2c(c1=O)CCC2
InChIInChI=1S/C10H16N2O/c1-3-7(2)12-10(13)8-5-4-6-9(8)11-12/h7,11H,3-6H2,1-2H3
InChIKeyXFUWQHMVSULMGY-UHFFFAOYSA-N
XLogP1.64
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The IUPAC name of 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (CID 66020882) is 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.
What is the SMILES notation for 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The canonical SMILES for 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is CCC(C)n1[nH]c2c(c1=O)CCC2.
What is the InChIKey of 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The InChIKey is XFUWQHMVSULMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-7(2)12-10(13)8-5-4-6-9(8)11-12/h7,11H,3-6H2,1-2H3.
What are the key properties of 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is sourced from PubChem (CID 66020882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).