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

C12H22N4O — CID 82511090

IUPAC2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one
SMILESCC(C)(C)N1N=C(CN2CCNCC2)CC1=O
InChIInChI=1S/C12H22N4O/c1-12(2,3)16-11(17)8-10(14-16)9-15-6-4-13-5-7-15/h13H,4-9H2,1-3H3
InChIKeyZMKIHGXKIGNNPQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.28
Rot. Bonds2

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

2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one (PubChem CID 82511090) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one
PubChem CID82511090
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one
SMILESCC(C)(C)N1N=C(CN2CCNCC2)CC1=O
InChIInChI=1S/C12H22N4O/c1-12(2,3)16-11(17)8-10(14-16)9-15-6-4-13-5-7-15/h13H,4-9H2,1-3H3
InChIKeyZMKIHGXKIGNNPQ-UHFFFAOYSA-N
XLogP0.28
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one?
The IUPAC name of 2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one (CID 82511090) is 2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one is CC(C)(C)N1N=C(CN2CCNCC2)CC1=O.
What is the InChIKey of 2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one?
The InChIKey is ZMKIHGXKIGNNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-12(2,3)16-11(17)8-10(14-16)9-15-6-4-13-5-7-15/h13H,4-9H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one?
2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one has a molecular weight of 238.33 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(piperazin-1-ylmethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 82511090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).