2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

C14H16N2O — CID 66022313

IUPAC2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCc1ccc(-n2[nH]c3c(c2=O)CCC3)c(C)c1
InChIInChI=1S/C14H16N2O/c1-9-6-7-13(10(2)8-9)16-14(17)11-4-3-5-12(11)15-16/h6-8,15H,3-5H2,1-2H3
InChIKeyIFEXITOZVZOUDX-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.27
Rot. Bonds1

About 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (PubChem CID 66022313) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
PubChem CID66022313
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESCc1ccc(-n2[nH]c3c(c2=O)CCC3)c(C)c1
InChIInChI=1S/C14H16N2O/c1-9-6-7-13(10(2)8-9)16-14(17)11-4-3-5-12(11)15-16/h6-8,15H,3-5H2,1-2H3
InChIKeyIFEXITOZVZOUDX-UHFFFAOYSA-N
XLogP2.27
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (CID 66022313) is 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is Cc1ccc(-n2[nH]c3c(c2=O)CCC3)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The InChIKey is IFEXITOZVZOUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-9-6-7-13(10(2)8-9)16-14(17)11-4-3-5-12(11)15-16/h6-8,15H,3-5H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one has a molecular weight of 228.29 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is sourced from PubChem (CID 66022313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).