2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol

C21H30F2N4O — CID 45170185

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol
SMILESCC(C)Cc1cc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)[nH]n1
InChIInChI=1S/C21H30F2N4O/c1-15(2)9-17-11-18(25-24-17)13-26-6-7-27(19(14-26)5-8-28)12-16-3-4-20(22)21(23)10-16/h3-4,10-11,15,19,28H,5-9,12-14H2,1-2H3,(H,24,25)
InChIKeyXAYWTQBIUHLTKC-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.96
Rot. Bonds8

About 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol

2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 45170185) has the molecular formula C21H30F2N4O and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol
PubChem CID45170185
Molecular FormulaC21H30F2N4O
Molecular Weight392.49 g/mol
Exact Mass392.24
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol
SMILESCC(C)Cc1cc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)[nH]n1
InChIInChI=1S/C21H30F2N4O/c1-15(2)9-17-11-18(25-24-17)13-26-6-7-27(19(14-26)5-8-28)12-16-3-4-20(22)21(23)10-16/h3-4,10-11,15,19,28H,5-9,12-14H2,1-2H3,(H,24,25)
InChIKeyXAYWTQBIUHLTKC-UHFFFAOYSA-N
XLogP2.96
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol (CID 45170185) is 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol is CC(C)Cc1cc(CN2CCN(Cc3ccc(F)c(F)c3)C(CCO)C2)[nH]n1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol?
The InChIKey is XAYWTQBIUHLTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O/c1-15(2)9-17-11-18(25-24-17)13-26-6-7-27(19(14-26)5-8-28)12-16-3-4-20(22)21(23)10-16/h3-4,10-11,15,19,28H,5-9,12-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol?
2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 392.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45170185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).