5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one

C9H15N3O — CID 131091893

IUPAC5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(CNC2CCC2)cc1=O
InChIInChI=1S/C9H15N3O/c1-12-9(13)5-8(11-12)6-10-7-3-2-4-7/h5,7,10-11H,2-4,6H2,1H3
InChIKeyOZHROJDAAISHFJ-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.36
Rot. Bonds3

About 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one

5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 131091893) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one
PubChem CID131091893
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(CNC2CCC2)cc1=O
InChIInChI=1S/C9H15N3O/c1-12-9(13)5-8(11-12)6-10-7-3-2-4-7/h5,7,10-11H,2-4,6H2,1H3
InChIKeyOZHROJDAAISHFJ-UHFFFAOYSA-N
XLogP0.36
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one (CID 131091893) is 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(CNC2CCC2)cc1=O.
What is the InChIKey of 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is OZHROJDAAISHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-12-9(13)5-8(11-12)6-10-7-3-2-4-7/h5,7,10-11H,2-4,6H2,1H3.
What are the key properties of 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one?
5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 181.24 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclobutylamino)methyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 131091893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).