(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine

C15H17F2N3 — CID 118166923

IUPAC(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine
SMILESC[C@@H]1CNCC[C@@H]1c1ccnn1-c1ccc(F)cc1F
InChIInChI=1S/C15H17F2N3/c1-10-9-18-6-4-12(10)14-5-7-19-20(14)15-3-2-11(16)8-13(15)17/h2-3,5,7-8,10,12,18H,4,6,9H2,1H3/t10-,12+/m1/s1
InChIKeyVSDAQOGHQJUOKB-PWSUYJOCSA-N
MW277.32 g/mol
LogP2.86
Rot. Bonds2

About (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine

(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine (PubChem CID 118166923) has the molecular formula C15H17F2N3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine
PubChem CID118166923
Molecular FormulaC15H17F2N3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine
SMILESC[C@@H]1CNCC[C@@H]1c1ccnn1-c1ccc(F)cc1F
InChIInChI=1S/C15H17F2N3/c1-10-9-18-6-4-12(10)14-5-7-19-20(14)15-3-2-11(16)8-13(15)17/h2-3,5,7-8,10,12,18H,4,6,9H2,1H3/t10-,12+/m1/s1
InChIKeyVSDAQOGHQJUOKB-PWSUYJOCSA-N
XLogP2.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine?
The IUPAC name of (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine (CID 118166923) is (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine.
What is the SMILES notation for (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine?
The canonical SMILES for (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine is C[C@@H]1CNCC[C@@H]1c1ccnn1-c1ccc(F)cc1F.
What is the InChIKey of (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine?
The InChIKey is VSDAQOGHQJUOKB-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H17F2N3/c1-10-9-18-6-4-12(10)14-5-7-19-20(14)15-3-2-11(16)8-13(15)17/h2-3,5,7-8,10,12,18H,4,6,9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine?
(3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine has a molecular weight of 277.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-methylpiperidine is sourced from PubChem (CID 118166923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).