(3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol

C21H31N3O — CID 133111175

IUPAC(3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
SMILESCC(C)(C)c1cc(CN2CC[C@](C)(O)[C@H](Cc3ccccc3)C2)[nH]n1
InChIInChI=1S/C21H31N3O/c1-20(2,3)19-13-18(22-23-19)15-24-11-10-21(4,25)17(14-24)12-16-8-6-5-7-9-16/h5-9,13,17,25H,10-12,14-15H2,1-4H3,(H,22,23)/t17-,21+/m1/s1
InChIKeyAMMCQTMMETWFDE-UTKZUKDTSA-N
MW341.50 g/mol
LogP3.52
Rot. Bonds4

About (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol

(3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol (PubChem CID 133111175) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
PubChem CID133111175
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name(3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
SMILESCC(C)(C)c1cc(CN2CC[C@](C)(O)[C@H](Cc3ccccc3)C2)[nH]n1
InChIInChI=1S/C21H31N3O/c1-20(2,3)19-13-18(22-23-19)15-24-11-10-21(4,25)17(14-24)12-16-8-6-5-7-9-16/h5-9,13,17,25H,10-12,14-15H2,1-4H3,(H,22,23)/t17-,21+/m1/s1
InChIKeyAMMCQTMMETWFDE-UTKZUKDTSA-N
XLogP3.52
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol?
The IUPAC name of (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol (CID 133111175) is (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol?
The canonical SMILES for (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol is CC(C)(C)c1cc(CN2CC[C@](C)(O)[C@H](Cc3ccccc3)C2)[nH]n1.
What is the InChIKey of (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol?
The InChIKey is AMMCQTMMETWFDE-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H31N3O/c1-20(2,3)19-13-18(22-23-19)15-24-11-10-21(4,25)17(14-24)12-16-8-6-5-7-9-16/h5-9,13,17,25H,10-12,14-15H2,1-4H3,(H,22,23)/t17-,21+/m1/s1.
What are the key properties of (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol?
(3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol has a molecular weight of 341.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 133111175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).