3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine

C23H25F2N3O — CID 45194059

IUPAC3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine
SMILESCCOc1ccc(CN2CCCC(c3[nH]ncc3-c3c(F)cccc3F)C2)cc1
InChIInChI=1S/C23H25F2N3O/c1-2-29-18-10-8-16(9-11-18)14-28-12-4-5-17(15-28)23-19(13-26-27-23)22-20(24)6-3-7-21(22)25/h3,6-11,13,17H,2,4-5,12,14-15H2,1H3,(H,26,27)
InChIKeyHLCLZUHHNFVHNT-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.13
Rot. Bonds6

About 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine

3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine (PubChem CID 45194059) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine
PubChem CID45194059
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine
SMILESCCOc1ccc(CN2CCCC(c3[nH]ncc3-c3c(F)cccc3F)C2)cc1
InChIInChI=1S/C23H25F2N3O/c1-2-29-18-10-8-16(9-11-18)14-28-12-4-5-17(15-28)23-19(13-26-27-23)22-20(24)6-3-7-21(22)25/h3,6-11,13,17H,2,4-5,12,14-15H2,1H3,(H,26,27)
InChIKeyHLCLZUHHNFVHNT-UHFFFAOYSA-N
XLogP5.13
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methoxyphenyl)methyl]piperidine
CID 42210375
1-[(4-ethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45167805
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 45240609
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 45218502
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(5-ethylfuran-2-yl)methyl]piperidine
CID 45211230
1-[(2,4-difluorophenyl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45234631
(3S)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-methylphenyl)methyl]piperidine
CID 42479334
(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28738720
(3R)-1-[(4-methoxyphenyl)methyl]-3-(4-methyl-1H-pyrazol-5-yl)piperidine
CID 95844793
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706
(3R)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3-methoxyphenyl)methyl]piperidine
CID 42479446
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28667611

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine?
The IUPAC name of 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine (CID 45194059) is 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine.
What is the SMILES notation for 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine?
The canonical SMILES for 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine is CCOc1ccc(CN2CCCC(c3[nH]ncc3-c3c(F)cccc3F)C2)cc1.
What is the InChIKey of 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine?
The InChIKey is HLCLZUHHNFVHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-2-29-18-10-8-16(9-11-18)14-28-12-4-5-17(15-28)23-19(13-26-27-23)22-20(24)6-3-7-21(22)25/h3,6-11,13,17H,2,4-5,12,14-15H2,1H3,(H,26,27).
What are the key properties of 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine?
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine has a molecular weight of 397.47 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-ethoxyphenyl)methyl]piperidine is sourced from PubChem (CID 45194059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).