3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine

C18H23F2N3 — CID 45227951

IUPAC3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCn1cc(CN2CCCC(CCc3ccc(F)cc3F)C2)cn1
InChIInChI=1S/C18H23F2N3/c1-22-11-15(10-21-22)13-23-8-2-3-14(12-23)4-5-16-6-7-17(19)9-18(16)20/h6-7,9-11,14H,2-5,8,12-13H2,1H3
InChIKeyXETJDGVDXPQSIJ-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.54
Rot. Bonds5

About 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine

3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine (PubChem CID 45227951) has the molecular formula C18H23F2N3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
PubChem CID45227951
Molecular FormulaC18H23F2N3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
SMILESCn1cc(CN2CCCC(CCc3ccc(F)cc3F)C2)cn1
InChIInChI=1S/C18H23F2N3/c1-22-11-15(10-21-22)13-23-8-2-3-14(12-23)4-5-16-6-7-17(19)9-18(16)20/h6-7,9-11,14H,2-5,8,12-13H2,1H3
InChIKeyXETJDGVDXPQSIJ-UHFFFAOYSA-N
XLogP3.54
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Fezolamine
CID 54567
1-Benzyl-4-(3-methyl-4-phenyl-pyrazol-1-yl)-piperidine
CID 21219157
1-(2-phenylethyl)-1H-pyrazole
CID 11126737
N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16190778
1-Benzyl-4-(5-methyl-4-phenyl-pyrazol-1-yl)-piperidine
CID 9949442
((1-benzyl-1H-pyrazol-4-yl)methyl)(methyl)amine
CID 7131412
1-Methyl-4-phenyl-1H-pyrazole
CID 13692442
N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-3-morpholin-4-ylpropan-1-amine
CID 16188428
(1S,4S)-2-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
CID 16192448
4-[(2-Fluorophenyl)methyl]-1-[2-(3-methylpyrazol-1-yl)ethyl]piperidine
CID 28357663
1,2-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperazine
CID 50962406
4-(1-tert-butyl-1H-pyrazol-4-yl)-1-(2-phenylethyl)-1,2,3,6-tetrahydropyridine
CID 50981214

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The IUPAC name of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine (CID 45227951) is 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine is Cn1cc(CN2CCCC(CCc3ccc(F)cc3F)C2)cn1.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
The InChIKey is XETJDGVDXPQSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3/c1-22-11-15(10-21-22)13-23-8-2-3-14(12-23)4-5-16-6-7-17(19)9-18(16)20/h6-7,9-11,14H,2-5,8,12-13H2,1H3.
What are the key properties of 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine?
3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine has a molecular weight of 319.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine is sourced from PubChem (CID 45227951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).