[(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C20H26N4O2 — CID 71687068

IUPAC[(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(O)(c3ccccc3)[C@H](N3CCCC3)C2)n[nH]1
InChIInChI=1S/C20H26N4O2/c1-15-13-17(22-21-15)19(25)24-12-9-20(26,16-7-3-2-4-8-16)18(14-24)23-10-5-6-11-23/h2-4,7-8,13,18,26H,5-6,9-12,14H2,1H3,(H,21,22)/t18-,20?/m1/s1
InChIKeyIPTNCOGUXIYMHL-QSVWIEALSA-N
MW354.45 g/mol
LogP1.92
Rot. Bonds3

About [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 71687068) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID71687068
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name[(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(O)(c3ccccc3)[C@H](N3CCCC3)C2)n[nH]1
InChIInChI=1S/C20H26N4O2/c1-15-13-17(22-21-15)19(25)24-12-9-20(26,16-7-3-2-4-8-16)18(14-24)23-10-5-6-11-23/h2-4,7-8,13,18,26H,5-6,9-12,14H2,1H3,(H,21,22)/t18-,20?/m1/s1
InChIKeyIPTNCOGUXIYMHL-QSVWIEALSA-N
XLogP1.92
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(5-(2-fluorophenyl)-1H-pyrazol-3-yl)((4R,4aS,8aR)-4-hydroxy-4-phenyloctahydroquinolin-1(2H)-yl)methanone
CID 54582249
3-(2-hydroxyphenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 136264147
(3S*,4S*)-4-(4-fluorophenyl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-ol
CID 50957248
[(4R,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 54581198
N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 89827459
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-methyl-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 71855710
[(3R,4S)-3-(dimethylamino)-4-hydroxy-4-phenyltetrahydro-1(2H)-pyridinyl](3-methyl-1H-pyrazol-5-yl)methanone
CID 91653916
[(3aR,4R,6aS)-4-(2-fluorophenyl)-4-hydroxy-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 92413919
US11053213, Example 187
CID 139347283
[(3R,4R)-3-(dimethylamino)-4-hydroxy-4-phenyltetrahydro-1(2H)-pyridinyl](1-ethyl-1H-pyrazol-5-yl)methanone
CID 87053344
[3-(Dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 156601686
(4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 156601710

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 71687068) is [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCC(O)(c3ccccc3)[C@H](N3CCCC3)C2)n[nH]1.
What is the InChIKey of [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is IPTNCOGUXIYMHL-QSVWIEALSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-13-17(22-21-15)19(25)24-12-9-20(26,16-7-3-2-4-8-16)18(14-24)23-10-5-6-11-23/h2-4,7-8,13,18,26H,5-6,9-12,14H2,1H3,(H,21,22)/t18-,20?/m1/s1.
What are the key properties of [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-hydroxy-4-phenyl-3-pyrrolidin-1-ylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 71687068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).