1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one

C9H14N2O2 — CID 83856703

IUPAC1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one
SMILESCC(=O)CCc1cc(=O)n(C)n1C
InChIInChI=1S/C9H14N2O2/c1-7(12)4-5-8-6-9(13)11(3)10(8)2/h6H,4-5H2,1-3H3
InChIKeyDLBSPGLNNXDATB-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.25
Rot. Bonds3

About 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one

1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one (PubChem CID 83856703) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one.

Molecular Properties

Compound Name1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one
PubChem CID83856703
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one
SMILESCC(=O)CCc1cc(=O)n(C)n1C
InChIInChI=1S/C9H14N2O2/c1-7(12)4-5-8-6-9(13)11(3)10(8)2/h6H,4-5H2,1-3H3
InChIKeyDLBSPGLNNXDATB-UHFFFAOYSA-N
XLogP0.25
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one?
The IUPAC name of 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one (CID 83856703) is 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one.
What is the SMILES notation for 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one?
The canonical SMILES for 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one is CC(=O)CCc1cc(=O)n(C)n1C.
What is the InChIKey of 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one?
The InChIKey is DLBSPGLNNXDATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(12)4-5-8-6-9(13)11(3)10(8)2/h6H,4-5H2,1-3H3.
What are the key properties of 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one?
1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one has a molecular weight of 182.22 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(3-oxobutyl)pyrazol-3-one is sourced from PubChem (CID 83856703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).