4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride

C22H25ClFN3 — CID 110170320

IUPAC4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride
SMILESCl.Fc1cccc(-n2cc(CN3CCC(Cc4ccccc4)CC3)cn2)c1
InChIInChI=1S/C22H24FN3.ClH/c23-21-7-4-8-22(14-21)26-17-20(15-24-26)16-25-11-9-19(10-12-25)13-18-5-2-1-3-6-18;/h1-8,14-15,17,19H,9-13,16H2;1H
InChIKeyDXRHSAQYFLTXHJ-UHFFFAOYSA-N
MW385.91 g/mol
LogP4.89
Rot. Bonds5

About 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride

4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride (PubChem CID 110170320) has the molecular formula C22H25ClFN3 and a molecular weight of 385.91 g/mol. Its IUPAC name is 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride
PubChem CID110170320
Molecular FormulaC22H25ClFN3
Molecular Weight385.91 g/mol
Exact Mass385.17
IUPAC Name4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride
SMILESCl.Fc1cccc(-n2cc(CN3CCC(Cc4ccccc4)CC3)cn2)c1
InChIInChI=1S/C22H24FN3.ClH/c23-21-7-4-8-22(14-21)26-17-20(15-24-26)16-25-11-9-19(10-12-25)13-18-5-2-1-3-6-18;/h1-8,14-15,17,19H,9-13,16H2;1H
InChIKeyDXRHSAQYFLTXHJ-UHFFFAOYSA-N
XLogP4.89
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[[(3R)-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97124598
N-[(3R)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide
CID 99954574
(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138806025
N-methyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119923189
(2R)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
CID 125442464
N-(cyclopropylmethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119926338
4-[[4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 77097298
(4-fluorophenyl)-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 110170343
2-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648302
2-[(2R)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidin-2-yl]pyridine
CID 99948448
(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
CID 97210012
5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 166267907

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride?
The IUPAC name of 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride (CID 110170320) is 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride.
What is the SMILES notation for 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride?
The canonical SMILES for 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride is Cl.Fc1cccc(-n2cc(CN3CCC(Cc4ccccc4)CC3)cn2)c1.
What is the InChIKey of 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride?
The InChIKey is DXRHSAQYFLTXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3.ClH/c23-21-7-4-8-22(14-21)26-17-20(15-24-26)16-25-11-9-19(10-12-25)13-18-5-2-1-3-6-18;/h1-8,14-15,17,19H,9-13,16H2;1H.
What are the key properties of 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride?
4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride has a molecular weight of 385.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride is sourced from PubChem (CID 110170320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).