methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate

C18H23N3O3 — CID 97151791

IUPACmethyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C18H23N3O3/c1-24-18(23)17(22)15-6-10-20(11-7-15)13-14-4-2-5-16(12-14)21-9-3-8-19-21/h2-5,8-9,12,15,17,22H,6-7,10-11,13H2,1H3/t17-/m0/s1
InChIKeySWCDCUHSCPXHBD-KRWDZBQOSA-N
MW329.40 g/mol
LogP1.62
Rot. Bonds5

About methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate

methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate (PubChem CID 97151791) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate
PubChem CID97151791
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate
SMILESCOC(=O)[C@@H](O)C1CCN(Cc2cccc(-n3cccn3)c2)CC1
InChIInChI=1S/C18H23N3O3/c1-24-18(23)17(22)15-6-10-20(11-7-15)13-14-4-2-5-16(12-14)21-9-3-8-19-21/h2-5,8-9,12,15,17,22H,6-7,10-11,13H2,1H3/t17-/m0/s1
InChIKeySWCDCUHSCPXHBD-KRWDZBQOSA-N
XLogP1.62
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]pyridine
CID 56913035
ethyl 4-benzyl-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxylate
CID 42593773
4-[1-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56888182
ethyl 2-hydroxy-3-(3-pyrazol-1-ylphenyl)propanoate
CID 137463417
1-[(3-fluorophenyl)methyl]-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine
CID 56897722
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966924
2-(3-fluorophenyl)-N-[(3R,4S)-4-hydroxy-1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-3-yl]acetamide
CID 154563710
methyl (2R)-2-[1-[(5-bromofuran-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 99833623
1-cyclopentyl-4-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane
CID 70735219
methyl 3-amino-2-(1-benzylpiperidin-4-yl)propanoate
CID 83826140
1-[(3-pyrazol-1-ylphenyl)methyl]-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 118765657
methyl 2-(3-pyrazol-1-ylanilino)propanoate
CID 66174331

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate (CID 97151791) is methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate is COC(=O)[C@@H](O)C1CCN(Cc2cccc(-n3cccn3)c2)CC1.
What is the InChIKey of methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate?
The InChIKey is SWCDCUHSCPXHBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-24-18(23)17(22)15-6-10-20(11-7-15)13-14-4-2-5-16(12-14)21-9-3-8-19-21/h2-5,8-9,12,15,17,22H,6-7,10-11,13H2,1H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate?
methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate has a molecular weight of 329.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-[1-[(3-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 97151791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).