1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one

C12H18F2N4O — CID 49070557

IUPAC1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C12H18F2N4O/c13-11(14)10-16-6-8-17(9-7-16)12(19)2-5-18-4-1-3-15-18/h1,3-4,11H,2,5-10H2
InChIKeyLSTSEZOTFIMANX-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.68
Rot. Bonds5

About 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 49070557) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID49070557
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C12H18F2N4O/c13-11(14)10-16-6-8-17(9-7-16)12(19)2-5-18-4-1-3-15-18/h1,3-4,11H,2,5-10H2
InChIKeyLSTSEZOTFIMANX-UHFFFAOYSA-N
XLogP0.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 49070557) is 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one is O=C(CCn1cccn1)N1CCN(CC(F)F)CC1.
What is the InChIKey of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is LSTSEZOTFIMANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c13-11(14)10-16-6-8-17(9-7-16)12(19)2-5-18-4-1-3-15-18/h1,3-4,11H,2,5-10H2.
What are the key properties of 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 272.30 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 49070557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).