[(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

C21H29FN4O — CID 70719647

IUPAC[(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
SMILESOC[C@H]1C[C@H](CN2CCCC2)CN(Cc2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H29FN4O/c22-20-5-3-18(4-6-20)21-19(10-23-24-21)14-26-12-16(9-17(13-26)15-27)11-25-7-1-2-8-25/h3-6,10,16-17,27H,1-2,7-9,11-15H2,(H,23,24)/t16-,17+/m1/s1
InChIKeyKDDGYYYHDZJRJA-SJORKVTESA-N
MW372.49 g/mol
LogP2.74
Rot. Bonds6

About [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

[(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol (PubChem CID 70719647) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
PubChem CID70719647
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name[(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
SMILESOC[C@H]1C[C@H](CN2CCCC2)CN(Cc2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H29FN4O/c22-20-5-3-18(4-6-20)21-19(10-23-24-21)14-26-12-16(9-17(13-26)15-27)11-25-7-1-2-8-25/h3-6,10,16-17,27H,1-2,7-9,11-15H2,(H,23,24)/t16-,17+/m1/s1
InChIKeyKDDGYYYHDZJRJA-SJORKVTESA-N
XLogP2.74
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74246201
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 4528395
[4-[[1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 72926146
1-methyl-4-[[(3R)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]piperazine
CID 99945758
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125464
[(3S,4S)-3-(dimethylamino)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]methanol
CID 91915686
ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41315370
1-[2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]ethyl]piperidine
CID 75204033
(2S)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
CID 95871666
3-[4-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine
CID 45171512
[1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836831
2-[(2S)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 30673490

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol?
The IUPAC name of [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol (CID 70719647) is [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol is OC[C@H]1C[C@H](CN2CCCC2)CN(Cc2cn[nH]c2-c2ccc(F)cc2)C1.
What is the InChIKey of [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol?
The InChIKey is KDDGYYYHDZJRJA-SJORKVTESA-N. The full InChI is InChI=1S/C21H29FN4O/c22-20-5-3-18(4-6-20)21-19(10-23-24-21)14-26-12-16(9-17(13-26)15-27)11-25-7-1-2-8-25/h3-6,10,16-17,27H,1-2,7-9,11-15H2,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol?
[(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol has a molecular weight of 372.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol is sourced from PubChem (CID 70719647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).