[1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone

C16H18F2N4O — CID 124590113

IUPAC[1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccn(-c3c(F)cccc3F)n2)C[C@H](C)N1
InChIInChI=1S/C16H18F2N4O/c1-10-8-21(9-11(2)19-10)16(23)14-6-7-22(20-14)15-12(17)4-3-5-13(15)18/h3-7,10-11,19H,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyUSMBOZNJIKHAMZ-QWRGUYRKSA-N
MW320.34 g/mol
LogP1.97
Rot. Bonds2

About [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone

[1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 124590113) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID124590113
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name[1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccn(-c3c(F)cccc3F)n2)C[C@H](C)N1
InChIInChI=1S/C16H18F2N4O/c1-10-8-21(9-11(2)19-10)16(23)14-6-7-22(20-14)15-12(17)4-3-5-13(15)18/h3-7,10-11,19H,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyUSMBOZNJIKHAMZ-QWRGUYRKSA-N
XLogP1.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone (CID 124590113) is [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2ccn(-c3c(F)cccc3F)n2)C[C@H](C)N1.
What is the InChIKey of [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is USMBOZNJIKHAMZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H18F2N4O/c1-10-8-21(9-11(2)19-10)16(23)14-6-7-22(20-14)15-12(17)4-3-5-13(15)18/h3-7,10-11,19H,8-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone?
[1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 320.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluorophenyl)pyrazol-3-yl]-[(3S,5S)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 124590113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).