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

C21H21F2N3O — CID 45168258

IUPAC2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCC(c2[nH]ncc2-c2ccc(F)cc2F)C1
InChIInChI=1S/C21H21F2N3O/c22-16-7-8-17(19(23)10-16)18-11-24-25-21(18)15-5-3-9-26(13-15)12-14-4-1-2-6-20(14)27/h1-2,4,6-8,10-11,15,27H,3,5,9,12-13H2,(H,24,25)
InChIKeyOJHWUIRAOSSOPX-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.44
Rot. Bonds4

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

2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol (PubChem CID 45168258) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
PubChem CID45168258
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCC(c2[nH]ncc2-c2ccc(F)cc2F)C1
InChIInChI=1S/C21H21F2N3O/c22-16-7-8-17(19(23)10-16)18-11-24-25-21(18)15-5-3-9-26(13-15)12-14-4-1-2-6-20(14)27/h1-2,4,6-8,10-11,15,27H,3,5,9,12-13H2,(H,24,25)
InChIKeyOJHWUIRAOSSOPX-UHFFFAOYSA-N
XLogP4.44
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45216943
1-[(2,4-difluorophenyl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 45234631
2-[[3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 45228936
2-[[(3R)-3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 42472821
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluorophenyl)methyl]piperidine
CID 45218502
3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine
CID 45171512
2-[[(3R)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methoxyphenol
CID 42482527
3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine
CID 45225734
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706
1-[(2,4-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
CID 45223704
4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95220798
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401758

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol (CID 45168258) is 2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol is Oc1ccccc1CN1CCCC(c2[nH]ncc2-c2ccc(F)cc2F)C1.
What is the InChIKey of 2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is OJHWUIRAOSSOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c22-16-7-8-17(19(23)10-16)18-11-24-25-21(18)15-5-3-9-26(13-15)12-14-4-1-2-6-20(14)27/h1-2,4,6-8,10-11,15,27H,3,5,9,12-13H2,(H,24,25).
What are the key properties of 2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol?
2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 369.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 45168258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).