2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one

C9H16N4O — CID 82505608

IUPAC2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one
SMILESCN1N=C(CN2CCNCC2)CC1=O
InChIInChI=1S/C9H16N4O/c1-12-9(14)6-8(11-12)7-13-4-2-10-3-5-13/h10H,2-7H2,1H3
InChIKeyRXCFCEXJGJROHZ-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.89
Rot. Bonds2

About 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one

2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one (PubChem CID 82505608) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one
PubChem CID82505608
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one
SMILESCN1N=C(CN2CCNCC2)CC1=O
InChIInChI=1S/C9H16N4O/c1-12-9(14)6-8(11-12)7-13-4-2-10-3-5-13/h10H,2-7H2,1H3
InChIKeyRXCFCEXJGJROHZ-UHFFFAOYSA-N
XLogP-0.89
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one (CID 82505608) is 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one is CN1N=C(CN2CCNCC2)CC1=O.
What is the InChIKey of 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one?
The InChIKey is RXCFCEXJGJROHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-12-9(14)6-8(11-12)7-13-4-2-10-3-5-13/h10H,2-7H2,1H3.
What are the key properties of 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one?
2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one has a molecular weight of 196.25 g/mol, XLogP of -0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 82505608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).