[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

C16H18BrN3O3 — CID 99779521

IUPAC[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CC[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C16H18BrN3O3/c17-12-3-1-10(2-4-12)13-7-14(19-18-13)16(23)20-6-5-11(9-21)15(22)8-20/h1-4,7,11,15,21-22H,5-6,8-9H2,(H,18,19)/t11-,15+/m0/s1
InChIKeyJCMDMGNFDKSDMH-XHDPSFHLSA-N
MW380.24 g/mol
LogP1.65
Rot. Bonds3

About [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 99779521) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID99779521
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CC[C@@H](CO)[C@H](O)C1
InChIInChI=1S/C16H18BrN3O3/c17-12-3-1-10(2-4-12)13-7-14(19-18-13)16(23)20-6-5-11(9-21)15(22)8-20/h1-4,7,11,15,21-22H,5-6,8-9H2,(H,18,19)/t11-,15+/m0/s1
InChIKeyJCMDMGNFDKSDMH-XHDPSFHLSA-N
XLogP1.65
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 91653266
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672014
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867230
[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 39557320
N-[1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]-2-methoxyacetamide
CID 166221532
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119409300
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 86881855
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119483328
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119635571

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 99779521) is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CC[C@@H](CO)[C@H](O)C1.
What is the InChIKey of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is JCMDMGNFDKSDMH-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c17-12-3-1-10(2-4-12)13-7-14(19-18-13)16(23)20-6-5-11(9-21)15(22)8-20/h1-4,7,11,15,21-22H,5-6,8-9H2,(H,18,19)/t11-,15+/m0/s1.
What are the key properties of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 380.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 99779521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).