1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine

C16H28F2N4 — CID 153499370

IUPAC1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine
SMILESCC(C)c1cn(C(C)C)nc1CN1CCN(CC(F)F)CC1
InChIInChI=1S/C16H28F2N4/c1-12(2)14-9-22(13(3)4)19-15(14)10-20-5-7-21(8-6-20)11-16(17)18/h9,12-13,16H,5-8,10-11H2,1-4H3
InChIKeyZBNHDHSGIYYQPK-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.97
Rot. Bonds6

About 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine

1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine (PubChem CID 153499370) has the molecular formula C16H28F2N4 and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine
PubChem CID153499370
Molecular FormulaC16H28F2N4
Molecular Weight314.42 g/mol
Exact Mass314.23
IUPAC Name1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine
SMILESCC(C)c1cn(C(C)C)nc1CN1CCN(CC(F)F)CC1
InChIInChI=1S/C16H28F2N4/c1-12(2)14-9-22(13(3)4)19-15(14)10-20-5-7-21(8-6-20)11-16(17)18/h9,12-13,16H,5-8,10-11H2,1-4H3
InChIKeyZBNHDHSGIYYQPK-UHFFFAOYSA-N
XLogP2.97
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine?
The IUPAC name of 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine (CID 153499370) is 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine is CC(C)c1cn(C(C)C)nc1CN1CCN(CC(F)F)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine?
The InChIKey is ZBNHDHSGIYYQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N4/c1-12(2)14-9-22(13(3)4)19-15(14)10-20-5-7-21(8-6-20)11-16(17)18/h9,12-13,16H,5-8,10-11H2,1-4H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine?
1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine has a molecular weight of 314.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-[[1,4-di(propan-2-yl)pyrazol-3-yl]methyl]piperazine is sourced from PubChem (CID 153499370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).