[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

C16H19FN4O — CID 124589136

IUPAC[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccn(-c3ccccc3F)n2)C[C@@H](C)N1
InChIInChI=1S/C16H19FN4O/c1-11-9-20(10-12(2)18-11)16(22)14-7-8-21(19-14)15-6-4-3-5-13(15)17/h3-8,11-12,18H,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyDPWXVWJKRBQXHK-VXGBXAGGSA-N
MW302.35 g/mol
LogP1.83
Rot. Bonds2

About [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 124589136) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID124589136
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccn(-c3ccccc3F)n2)C[C@@H](C)N1
InChIInChI=1S/C16H19FN4O/c1-11-9-20(10-12(2)18-11)16(22)14-7-8-21(19-14)15-6-4-3-5-13(15)17/h3-8,11-12,18H,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyDPWXVWJKRBQXHK-VXGBXAGGSA-N
XLogP1.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (CID 124589136) is [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is C[C@@H]1CN(C(=O)c2ccn(-c3ccccc3F)n2)C[C@@H](C)N1.
What is the InChIKey of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is DPWXVWJKRBQXHK-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-11-9-20(10-12(2)18-11)16(22)14-7-8-21(19-14)15-6-4-3-5-13(15)17/h3-8,11-12,18H,9-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 302.35 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 124589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).