5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one

C14H16N2O — CID 68679673

IUPAC5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(C2CCC2)cc(=O)n1-c1ccccc1
InChIInChI=1S/C14H16N2O/c1-15-13(11-6-5-7-11)10-14(17)16(15)12-8-3-2-4-9-12/h2-4,8-11H,5-7H2,1H3
InChIKeyBEQYKLPIITUEMW-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.44
Rot. Bonds2

About 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one

5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one (PubChem CID 68679673) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one
PubChem CID68679673
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(C2CCC2)cc(=O)n1-c1ccccc1
InChIInChI=1S/C14H16N2O/c1-15-13(11-6-5-7-11)10-14(17)16(15)12-8-3-2-4-9-12/h2-4,8-11H,5-7H2,1H3
InChIKeyBEQYKLPIITUEMW-UHFFFAOYSA-N
XLogP2.44
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one (CID 68679673) is 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one is Cn1c(C2CCC2)cc(=O)n1-c1ccccc1.
What is the InChIKey of 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is BEQYKLPIITUEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-15-13(11-6-5-7-11)10-14(17)16(15)12-8-3-2-4-9-12/h2-4,8-11H,5-7H2,1H3.
What are the key properties of 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one?
5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 228.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 68679673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).