3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one

C13H20N2O — CID 142345884

IUPAC3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one
SMILESCCC(C)c1c2c(nn1C)C(C)(C)CC2=O
InChIInChI=1S/C13H20N2O/c1-6-8(2)11-10-9(16)7-13(3,4)12(10)14-15(11)5/h8H,6-7H2,1-5H3
InChIKeyJLSMDQCVAWMERZ-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.80
Rot. Bonds2

About 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one

3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one (PubChem CID 142345884) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one
PubChem CID142345884
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one
SMILESCCC(C)c1c2c(nn1C)C(C)(C)CC2=O
InChIInChI=1S/C13H20N2O/c1-6-8(2)11-10-9(16)7-13(3,4)12(10)14-15(11)5/h8H,6-7H2,1-5H3
InChIKeyJLSMDQCVAWMERZ-UHFFFAOYSA-N
XLogP2.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one?
The IUPAC name of 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one (CID 142345884) is 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one.
What is the SMILES notation for 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one?
The canonical SMILES for 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one is CCC(C)c1c2c(nn1C)C(C)(C)CC2=O.
What is the InChIKey of 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one?
The InChIKey is JLSMDQCVAWMERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-6-8(2)11-10-9(16)7-13(3,4)12(10)14-15(11)5/h8H,6-7H2,1-5H3.
What are the key properties of 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one?
3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one has a molecular weight of 220.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2,6,6-trimethyl-5H-cyclopenta[c]pyrazol-4-one is sourced from PubChem (CID 142345884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).