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

C22H23F2N3O2 — CID 45228936

IUPAC2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCCC(c3[nH]ncc3-c3cc(F)ccc3F)C2)c1O
InChIInChI=1S/C22H23F2N3O2/c1-29-20-6-2-4-15(22(20)28)13-27-9-3-5-14(12-27)21-18(11-25-26-21)17-10-16(23)7-8-19(17)24/h2,4,6-8,10-11,14,28H,3,5,9,12-13H2,1H3,(H,25,26)
InChIKeyNNJCUOMIWJJKPI-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.45
Rot. Bonds5

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

2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol (PubChem CID 45228936) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
PubChem CID45228936
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCCC(c3[nH]ncc3-c3cc(F)ccc3F)C2)c1O
InChIInChI=1S/C22H23F2N3O2/c1-29-20-6-2-4-15(22(20)28)13-27-9-3-5-14(12-27)21-18(11-25-26-21)17-10-16(23)7-8-19(17)24/h2,4,6-8,10-11,14,28H,3,5,9,12-13H2,1H3,(H,25,26)
InChIKeyNNJCUOMIWJJKPI-UHFFFAOYSA-N
XLogP4.45
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[(3R)-3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 42472821
2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
CID 45168258
3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine
CID 45171512
3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
CID 45225734
2-[[(3R)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methoxyphenol
CID 42482527
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28667611
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401758
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42275447
1-[(2,4-difluorophenyl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45234631
2-[[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-3-methoxyphenol
CID 45232844
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479392
1-[(2,4-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45216943

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol (CID 45228936) is 2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol is COc1cccc(CN2CCCC(c3[nH]ncc3-c3cc(F)ccc3F)C2)c1O.
What is the InChIKey of 2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol?
The InChIKey is NNJCUOMIWJJKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-29-20-6-2-4-15(22(20)28)13-27-9-3-5-14(12-27)21-18(11-25-26-21)17-10-16(23)7-8-19(17)24/h2,4,6-8,10-11,14,28H,3,5,9,12-13H2,1H3,(H,25,26).
What are the key properties of 2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol?
2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol has a molecular weight of 399.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 45228936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).