2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C9H12F3N3O — CID 129430769

IUPAC2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1[C@H]1CCCNC1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)7-4-8(16)15(14-7)6-2-1-3-13-5-6/h4,6,13-14H,1-3,5H2/t6-/m0/s1
InChIKeyPLWRMFOMFUARFB-LURJTMIESA-N
MW235.21 g/mol
LogP1.12
Rot. Bonds1

About 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 129430769) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID129430769
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1[C@H]1CCCNC1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)7-4-8(16)15(14-7)6-2-1-3-13-5-6/h4,6,13-14H,1-3,5H2/t6-/m0/s1
InChIKeyPLWRMFOMFUARFB-LURJTMIESA-N
XLogP1.12
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 129430769) is 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1[C@H]1CCCNC1.
What is the InChIKey of 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is PLWRMFOMFUARFB-LURJTMIESA-N. The full InChI is InChI=1S/C9H12F3N3O/c10-9(11,12)7-4-8(16)15(14-7)6-2-1-3-13-5-6/h4,6,13-14H,1-3,5H2/t6-/m0/s1.
What are the key properties of 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 235.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 129430769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).