(4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone

C17H22BrN3O2 — CID 142799385

IUPAC(4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone
SMILESCN1N=CCC1CC1(O)CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrN3O2/c1-20-15(6-9-19-20)12-17(23)7-10-21(11-8-17)16(22)13-2-4-14(18)5-3-13/h2-5,9,15,23H,6-8,10-12H2,1H3
InChIKeyQTXBBXQMIATIMT-UHFFFAOYSA-N
MW380.29 g/mol
LogP2.50
Rot. Bonds3

About (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone

(4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone (PubChem CID 142799385) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone
PubChem CID142799385
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name(4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone
SMILESCN1N=CCC1CC1(O)CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H22BrN3O2/c1-20-15(6-9-19-20)12-17(23)7-10-21(11-8-17)16(22)13-2-4-14(18)5-3-13/h2-5,9,15,23H,6-8,10-12H2,1H3
InChIKeyQTXBBXQMIATIMT-UHFFFAOYSA-N
XLogP2.50
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 142799496
[4-hydroxy-4-[[2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-3-yl]methyl]piperidin-1-yl]-phenylmethanone
CID 142799537
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
4-(4-ethyl-4-hydroxypiperidine-1-carbonyl)benzamide
CID 119138253
(4-bromophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551597
(3-amino-4,4-dimethylpiperidin-1-yl)-(4-bromophenyl)methanone
CID 115269950
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80678679
cyclopropyl-[4-hydroxy-4-[[2-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3,4-dihydropyrazol-3-yl]methyl]piperidin-1-yl]methanone
CID 142799352
(4-bromophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95326223
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
[4-[[2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]methyl]-4-hydroxypiperidin-1-yl]-[3-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 142799321

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone (CID 142799385) is (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone is CN1N=CCC1CC1(O)CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is QTXBBXQMIATIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-20-15(6-9-19-20)12-17(23)7-10-21(11-8-17)16(22)13-2-4-14(18)5-3-13/h2-5,9,15,23H,6-8,10-12H2,1H3.
What are the key properties of (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone?
(4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 380.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-3-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 142799385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).