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

C9H14N2O — CID 66021697

IUPAC2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCC(C)n1[nH]c2c(c1=O)CCC2
InChIInChI=1S/C9H14N2O/c1-6(2)11-9(12)7-4-3-5-8(7)10-11/h6,10H,3-5H2,1-2H3
InChIKeyXFIWLPUGPNPYJM-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.25
Rot. Bonds1

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

2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (PubChem CID 66021697) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
PubChem CID66021697
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCC(C)n1[nH]c2c(c1=O)CCC2
InChIInChI=1S/C9H14N2O/c1-6(2)11-9(12)7-4-3-5-8(7)10-11/h6,10H,3-5H2,1-2H3
InChIKeyXFIWLPUGPNPYJM-UHFFFAOYSA-N
XLogP1.25
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The IUPAC name of 2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (CID 66021697) is 2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.
What is the SMILES notation for 2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The canonical SMILES for 2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is CC(C)n1[nH]c2c(c1=O)CCC2.
What is the InChIKey of 2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The InChIKey is XFIWLPUGPNPYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6(2)11-9(12)7-4-3-5-8(7)10-11/h6,10H,3-5H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is sourced from PubChem (CID 66021697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).